SCHEMBL859464

SCHEMBL859464

NC(=O)c1ccc(SCC(N)C(=O)NCC(=O)O)c([N+](=O)[O-])c1

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
APEX1 P27695 1/20 0.50
KMT2A Q03164 3/20 0.48
MEN1 O00255 1/20 0.48
LMNA P02545 2/20 0.47
PARP1 P09874 1/20 0.43
NPC1 O15118 1/20 0.43
PKM P14618 1/20 0.42
POLB P06746 1/20 0.41
MAPT P10636 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.40

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL858833 0.86 APEX1 (0.53) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL20856994 0.85 PTGS1 (0.48) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL858563 0.85 PTGS1 (0.48) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL13846143 0.84 APEX1 (0.51) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL8214588 0.82 KDM4E (0.38) ALDH1A1MAPT
SCHEMBL8209776 0.82 ALDH1A1 (0.41) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL13868150 0.78 PTGS1 (0.47) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL859188 0.78 SMN1; SMN2 (0.44) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL858566 0.76 ALDH1A1 (0.51) ALDH1A1SMN1; SMN2APEX1KMT2AMEN1
SCHEMBL859001 0.76 PTGS1 (0.49) ALDH1A1SMN1; SMN2KMT2AMEN1LMNA

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 38 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130274281-A1 METHODS OF TREATING METASTATIC BREAST CANCER WITH 4-IODO-3-NITROBENZAMIDE AND IRINOTECAN BIPAR SCIENCES, INC. (US) 2013-10-17 US disclosed
US-20130274281-A1 METHODS OF TREATING METASTATIC BREAST CANCER WITH 4-IODO-3-NITROBENZAMIDE AND IRINOTECAN BIPAR SCIENCES, INC. (US) 2013-10-17 US disclosed
US-20120269861-A1 TREATMENT OF BREAST CANCER WITH IODONITROBENZAMIDES IN COMBINATION WITH ANTI-TUMOR AGENTS BIPAR SCIENCES, INC. (US) 2012-10-25 US disclosed
US-20120269861-A1 TREATMENT OF BREAST CANCER WITH IODONITROBENZAMIDES IN COMBINATION WITH ANTI-TUMOR AGENTS BIPAR SCIENCES, INC. (US) 2012-10-25 US disclosed
US-20120245117-A1 METHODS OF TREATING SQUAMOUS CELL LUNG CANCER WITH 4-IODO-3-NITROBENZAMIDE IN COMBINATION WITH GEMCITABINE AND CARBOPLATIN BIPAR SCIENCES, INC. 2012-09-27 US disclosed
US-20120245117-A1 METHODS OF TREATING SQUAMOUS CELL LUNG CANCER WITH 4-IODO-3-NITROBENZAMIDE IN COMBINATION WITH GEMCITABINE AND CARBOPLATIN BIPAR SCIENCES, INC. 2012-09-27 US disclosed
US-20120238601-A1 TREATMENT OF CANCER BIPAR SCIENCES, INC. (US) 2012-09-20 US disclosed
US-20120238601-A1 TREATMENT OF CANCER BIPAR SCIENCES, INC. (US) 2012-09-20 US disclosed
US-20120130144-A1 TREATMENT OF LUNG CANCER WITH A NITROBENZAMIDE COMPOUND IN COMBINATION WITH A GROWTH FACTOR INHIBITOR BIPAR SCIENCES, INC. (US) 2012-05-24 US disclosed
US-20120130144-A1 TREATMENT OF LUNG CANCER WITH A NITROBENZAMIDE COMPOUND IN COMBINATION WITH A GROWTH FACTOR INHIBITOR BIPAR SCIENCES, INC. (US) 2012-05-24 US disclosed
WO-2009064444-A2 TREATMENT OF UTERINE CANCER AND OVARIAN CANCER WITH A PARP INHIBITOR ALONE OR IN COMBINATION WITH ANTI-TUMOR AGENTS BIPAR SCIENCES, INC. (US) 2009-05-22 WO disclosed
US-20090131529-A1 Poly/ADP-Ribose/polymerase inhibitors (PARP); administering 4-iodo-3-nitrobenzamide, gemcitabine, and carboplatin; gene therapy BIPAR SCIENCES 2009-05-21 US disclosed
US-20090131529-A1 Poly/ADP-Ribose/polymerase inhibitors (PARP); administering 4-iodo-3-nitrobenzamide, gemcitabine, and carboplatin; gene therapy BIPAR SCIENCES 2009-05-21 US disclosed
US-20090123419-A1 TREATMENT OF UTERINE CANCER AND OVARIAN CANCER WITH A PARP INHIBITOR ALONE OR IN COMBINATION WITH ANTI-TUMOR AGENTS BIPAR SCIENCES 2009-05-14 US disclosed
US-20090123419-A1 TREATMENT OF UTERINE CANCER AND OVARIAN CANCER WITH A PARP INHIBITOR ALONE OR IN COMBINATION WITH ANTI-TUMOR AGENTS BIPAR SCIENCES 2009-05-14 US disclosed
US-20080103104-A1 TREATMENT OF CANCER BIPAR SCIENCES, INC. (US) 2008-05-01 US disclosed
US-20080103104-A1 TREATMENT OF CANCER BIPAR SCIENCES, INC. (US) 2008-05-01 US disclosed
US-20080103208-A1 INHIBITION OF FATTY ACID SYNTHESIS BY PARP INHIBITORS AND METHODS OF TREATMENT THEREOF BIPAR SCIENCES, INC. (US) 2008-05-01 US disclosed
US-20080103208-A1 INHIBITION OF FATTY ACID SYNTHESIS BY PARP INHIBITORS AND METHODS OF TREATMENT THEREOF BIPAR SCIENCES, INC. (US) 2008-05-01 US disclosed
WO-2008030883-A2 TREATMENT OF CANCER BIPAR SCIENCES, INC. (US) 2008-03-13 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (9 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090131529-A1 Poly/ADP-Ribose/polymerase inhibitors (PARP); administering 4-iodo-3-nitrobenzamide, gemcitabine, and carboplatin; gene therapy PARP2, PARP1, PARP3 ALDH1A1 612/4885SMN1; SMN2 4035/4885APEX1 266/4885
US-20080103208-A1 INHIBITION OF FATTY ACID SYNTHESIS BY PARP INHIBITORS AND METHODS OF TREATMENT THEREOF PARP2, PARP12, PARP3 ALDH1A1 349/4885SMN1; SMN2 4051/4885APEX1 1052/4885
US-20090123419-A1 TREATMENT OF UTERINE CANCER AND OVARIAN CANCER WITH A PARP INHIBITOR ALONE OR IN COMBINATION WITH ANTI-TUMOR AGENTS PARP2, PARP1, PARP3 ALDH1A1 543/4885SMN1; SMN2 4824/4885APEX1 369/4885
US-20120130144-A1 TREATMENT OF LUNG CANCER WITH A NITROBENZAMIDE COMPOUND IN COMBINATION WITH A GROWTH FACTOR INHIBITOR PARP2, PARP12, PARP15 ALDH1A1 484/4885SMN1; SMN2 4189/4885APEX1 1812/4885
US-20120269861-A1 TREATMENT OF BREAST CANCER WITH IODONITROBENZAMIDES IN COMBINATION WITH ANTI-TUMOR AGENTS ERBB2, EGFR, ERBB3 ALDH1A1 932/4885SMN1; SMN2 4816/4885APEX1 2818/4885
US-20120245117-A1 METHODS OF TREATING SQUAMOUS CELL LUNG CANCER WITH 4-IODO-3-NITROBENZAMIDE IN COMBINATION WITH GEMCITABINE AND CARBOPLATIN IDH3B, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, IDH1 ALDH1A1 154/4885SMN1; SMN2 2359/4885APEX1 752/4885
US-20080103104-A1 TREATMENT OF CANCER PARP1, PARP2, PARP3 ALDH1A1 794/4885SMN1; SMN2 969/4885APEX1 157/4885
US-20130274281-A1 METHODS OF TREATING METASTATIC BREAST CANCER WITH 4-IODO-3-NITROBENZAMIDE AND IRINOTECAN TOP2B, TOP2A, TOP1 ALDH1A1 1190/4885SMN1; SMN2 460/4885APEX1 2250/4885
US-20120238601-A1 TREATMENT OF CANCER PARP1, PARP2, PARP3 ALDH1A1 794/4885SMN1; SMN2 969/4885APEX1 157/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.