SCHEMBL858563

SCHEMBL858563

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

nearest known ligand 0.64

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 1/20 0.48
GSTK1 Q9Y2Q3 1/20 0.48
GLO1 Q04760 2/20 0.44
ALDH1A1 P00352 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
LMNA P02545 2/20 0.41
APEX1 P27695 1/20 0.41
POLB P06746 1/20 0.37

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
SCHEMBL20856994 1.00 PTGS1 (0.48) PTGS1GSTK1GLO1ALDH1A1SMN1; SMN2
SCHEMBL13868150 0.93 PTGS1 (0.47) PTGS1GSTK1GLO1ALDH1A1SMN1; SMN2
SCHEMBL859188 0.93 SMN1; SMN2 (0.44) PTGS1GSTK1GLO1ALDH1A1SMN1; SMN2
SCHEMBL859001 0.92 PTGS1 (0.49) PTGS1GSTK1GLO1ALDH1A1SMN1; SMN2
SCHEMBL8209776 0.92 ALDH1A1 (0.41) PTGS1GSTK1GLO1ALDH1A1SMN1; SMN2
SCHEMBL13295134 0.90 ALDH1A1 (0.45) PTGS1GSTK1GLO1ALDH1A1SMN1; SMN2
SCHEMBL858566 0.90 ALDH1A1 (0.51) ALDH1A1SMN1; SMN2MEN1KMT2ALMNA
SCHEMBL1524585 0.89 PTGS1 (0.50) PTGS1GSTK1GLO1ALDH1A1
SCHEMBL1524589 0.89 PTGS1 (0.50) PTGS1GSTK1GLO1ALDH1A1
SCHEMBL13157335 0.89 PTGS1 (0.50) PTGS1GSTK1GLO1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11628144-B2 Iniparib formulations and uses thereof TRIACT THERAPEUTICS, INC. (US) 2023-04-18 US claimed
US-20200297644-A1 INIPARIB FORMULATIONS AND USES THEREOF TRIACT THERAPEUTICS, INC. 2020-09-24 US claimed
EP-3687501-A1 INIPARIB FORMULATIONS AND USES THEREOF Triact Therapeutics, Inc. (US) 2020-08-05 EP claimed
WO-2019067991-A1 INIPARIB FORMULATIONS AND USES THEREOF TRIACT THERAPEUTICS, INC. (US) 2019-04-04 WO claimed
US-11628144-B2 Iniparib formulations and uses thereof TRIACT THERAPEUTICS, INC. (US) 2023-04-18 US disclosed
US-20200297644-A1 INIPARIB FORMULATIONS AND USES THEREOF TRIACT THERAPEUTICS, INC. 2020-09-24 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-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-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-2008030891-A2 INHIBITION OF FATTY ACID SYNTHESIS BY PARP INHIBITORS AND METHODS OF TREATMENT THEREOF BIPAR SCIENCES, INC. (US) 2008-03-13 WO 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 (8 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-20200297644-A1 INIPARIB FORMULATIONS AND USES THEREOF INPP5B, INPPL1, PARP3 PTGS1 1880/4885GSTK1 2775/4885GLO1 4696/4885
US-20080103208-A1 INHIBITION OF FATTY ACID SYNTHESIS BY PARP INHIBITORS AND METHODS OF TREATMENT THEREOF PARP2, PARP12, PARP3 PTGS1 198/4885GSTK1 1100/4885GLO1 2299/4885
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 PTGS1 348/4885GSTK1 1044/4885GLO1 3653/4885
US-20120269861-A1 TREATMENT OF BREAST CANCER WITH IODONITROBENZAMIDES IN COMBINATION WITH ANTI-TUMOR AGENTS ERBB2, EGFR, ERBB3 PTGS1 1689/4885GSTK1 99/4885GLO1 1469/4885
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 PTGS1 1163/4885GSTK1 65/4885GLO1 249/4885
US-20080103104-A1 TREATMENT OF CANCER PARP1, PARP2, PARP3 PTGS1 1042/4885GSTK1 917/4885GLO1 2118/4885
US-11628144-B2 Iniparib formulations and uses thereof INPP5B, INPPL1, PARP3 PTGS1 1880/4885GSTK1 2775/4885GLO1 4696/4885
US-20130274281-A1 METHODS OF TREATING METASTATIC BREAST CANCER WITH 4-IODO-3-NITROBENZAMIDE AND IRINOTECAN TOP2B, TOP2A, TOP1 PTGS1 1614/4885GSTK1 530/4885GLO1 3096/4885

“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.