SCHEMBL529763

SCHEMBL529763

CC(C)(NC(=O)O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.49
POLB P06746 2/20 0.49
TDP1 Q9NUW8 1/20 0.47
HSD17B10 Q99714 2/20 0.47
ACHE P22303 1/20 0.47
MAPK1 P28482 2/20 0.46
HPGD P15428 2/20 0.46
HTT P42858 2/20 0.46
MEN1 O00255 4/20 0.45
KMT2A Q03164 4/20 0.45
RAB9A P51151 3/20 0.45
NPC1 O15118 2/20 0.45
MITF O75030 1/20 0.45
MAPT P10636 3/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
HSD11B1 P28845 1/20 0.44
CES1 P23141 2/20 0.44
CES2 O00748 1/20 0.43
SRD5A2 P31213 1/20 0.43
CA1 P00915 1/20 0.43

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
SCHEMBL2817102 0.86 MAPK1 (0.50) ALDH1A1POLBTDP1MAPK1HPGD
SCHEMBL4171756 0.83 ALDH1A1 (0.47) ALDH1A1POLBTDP1HSD17B10ACHE
SCHEMBL21161902 0.83 ALDH1A1 (0.54) ALDH1A1POLBTDP1MAPK1HPGD
SCHEMBL10921467 0.83 SSTR4 (0.43) POLBKMT2ARAB9ANPC1MAPT
SCHEMBL19332565 0.83 ALDH1A1 (0.43) ALDH1A1POLBTDP1MAPK1HPGD
SCHEMBL530087 0.81 ALDH1A1 (0.48) ALDH1A1POLBMAPK1HPGDHTT
SCHEMBL19332401 0.81 ALDH1A1 (0.45) ALDH1A1POLBTDP1MAPK1HPGD
SCHEMBL19332202 0.78 ALDH1A1 (0.43) ALDH1A1POLBHPGDHTTMEN1
SCHEMBL19332403 0.78 ALDH1A1 (0.43) ALDH1A1POLBHPGDHTTMEN1
SCHEMBL5720916 0.78 ALDH1A1 (0.53) ALDH1A1POLBHSD17B10ACHEMAPK1

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3583105-B1 PYRROLO [1,2-B]PYRIDAZINE DERIVATIVES GILEAD SCIENCES INC (US) 2024-02-07 EP disclosed
US-10336762-B2 Pyrrolo[1,2-b]pyridazine derivatives GILEAD SCIENCES, INC. (US) 2019-07-02 US disclosed
WO-2018152368-A1 PYRROLO [1,2-B] PYRIDAZINE DERIVATIVES GILEAD SCIENCES, INC. (US) 2018-08-23 WO disclosed
EP-2597955-B1 QUINOLINE DERIVATIVES AND MELK INHIBITORS CONTAINING THE SAME ONCOTHERAPY SCIENCE INC (JP) 2016-01-20 EP disclosed
US-9120749-B2 Quinoline derivatives and MELK inhibitors containing the same ONCOTHERAPY SCIENCE, INC. (JP) 2015-09-01 US disclosed
US-20130217671-A1 QUINOLINE DERIVATIVES AND MELK INHIBITORS CONTAINING THE SAME ONCOTHERAPY SCIENCE, INC. (JP) 2013-08-22 US disclosed
EP-2597955-A1 QUINOLINE DERIVATIVES AND MELK INHIBITORS CONTAINING THE SAME OncoTherapy Science, Inc. (JP) 2013-06-05 EP disclosed
WO-2012016082-A1 QUINOLINE DERIVATIVES AND MELK INHIBITORS CONTAINING THE SAME ONCOTHERAPY SCIENCE, INC. (JP) 2012-02-02 WO disclosed
US-20030149027-A1 1,5-benzodiazepine compounds, their production and use OI SATORU (JP) 2003-08-07 US disclosed
EP-1123928-A1 1,5-BENZODIAZEPINE COMPOUNDS, PROCESS FOR PRODUCING THE SAME, AND MEDICINE Takeda Chemical Industries, Ltd. (JP) 2001-08-16 EP 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 (3 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-10336762-B2 Pyrrolo[1,2-b]pyridazine derivatives SDHB, CYP4F2, CYP1B1 ALDH1A1 417/4885POLB 171/4885TDP1 2426/4885
US-20030149027-A1 1,5-benzodiazepine compounds, their production and use GABRA1, GABRA5, CNR1 ALDH1A1 745/4885POLB 2456/4885TDP1 4638/4885
US-20130217671-A1 QUINOLINE DERIVATIVES AND MELK INHIBITORS CONTAINING THE SAME MELK, NADK, NEK1 ALDH1A1 2754/4885POLB 2238/4885TDP1 2368/4885

“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.