SCHEMBL4507525

SCHEMBL4507525

CCC1(CC)C(=O)Nc2ccc([N+](=O)[O-])cc21

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 2/20 0.51
PGR P06401 7/20 0.50
ALDH1A1 P00352 2/20 0.50
CYP3A4 P08684 1/20 0.50
CYP2C9 P11712 1/20 0.50
CYP2C19 P33261 1/20 0.50
ALPL P05186 1/20 0.48
CAPN9 O14815 1/20 0.45
CASP3 P42574 1/20 0.45
ADAMTS5 Q9UNA0 1/20 0.45
ACHE P22303 2/20 0.43
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
MAPT P10636 1/20 0.42

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
SCHEMBL27690179 0.88 AKR1B1 (0.51) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL14609175 0.85 PGR (0.50) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL13234177 0.84 AKR1B1 (0.48) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL14690967 0.82 SNCA (0.50) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL13233749 0.82 AKR1B1 (0.46) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL16618722 0.81 AKR1B1 (0.48) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL1841727 0.81 PGR (0.71) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL31251189 0.81 PGR (0.71) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL14609277 0.80 ALDH1A1 (0.46) AKR1B1PGRALDH1A1CYP3A4CYP2C9
SCHEMBL11440857 0.78 AKR1B1 (0.53) AKR1B1PGRALDH1A1CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1919920-B1 PENTACYCLIC KINASE INHIBITORS GENENTECH INC (US) 2011-05-18 EP disclosed
US-7749994-B2 Pentacyclic kinase inhibitors GENENTECH, INC. (US) 2010-07-06 US disclosed
US-7749994-B2 Pentacyclic kinase inhibitors GENENTECH, INC. (US) 2010-07-06 US disclosed
US-20090291968-A1 SUBSTITUTED INDAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS GEORGES GUY 2009-11-26 US disclosed
CN-101400681-A Substituted indazole derivatives, their manufacture and use as pharmaceutical agents HOFFMANN LA ROCHE (CH) 2009-04-01 CN disclosed
US-20080318989-A1 Pyrimidine Kinase Inhibitors GENENTECH, INC. 2008-12-25 US disclosed
US-20080318989-A1 Pyrimidine Kinase Inhibitors GENENTECH, INC. 2008-12-25 US disclosed
EP-2001882-A1 SUBSTITUTED INDAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. Hoffmann-La Roche AG (CH) 2008-12-17 EP disclosed
US-7462639-B2 e.g 3-(7,7-Dimethyl-6-oxo-1,5,6,7-tetrahydro-imidazo[4,5-f]indol-2-yl)-1H-pyrazol-4-yl]-carbamic acid benzyl ester; Aurora A (serotonin/threonine) kinase inhibitors; anticarcinogenic agent; colorectal, breast, lung, prostate, pancreatic, gastric, bladder, ovarian cancer, melanoma, neuroblastoma HOFFMANN-LA ROCHE INC. (US) 2008-12-09 US disclosed
EP-1885725-B1 TRICYCLIC AZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS HOFFMANN LA ROCHE (CH) 2008-09-24 EP disclosed
US-20070037791-A1 serine/threonine kinase inhibitors, useful for therapy and/or prophylaxis of cancers in mammals HOFFMAN-LAROUCHE, INC. 2007-02-15 US disclosed
WO-2006108488-A1 TRICYCLIC AZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2006-10-19 WO disclosed
US-20060235065-A1 Aminopyrazole derivatives HOFFMANN-LA ROCHE INC. 2006-10-19 US disclosed
WO-2006108489-A1 AMINOPYRAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2006-10-19 WO disclosed
US-20060235013-A1 Tricyclic azole derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-10-19 US disclosed
EP-0161632-B1 PYRROLO-BENZIMIDAZOLES, PROCESS FOR THEIR PREPARATION, MEDICAMENTS CONTAINING THEM AND INTERMEDIATES Roche Diagnostics GmbH (DE) 1991-04-10 EP disclosed
US-4963686-A INTERMEDIATES FOR INOTROPIC AGENTS BOEHRINGER MANNHEIM GMBH (DE) 1990-10-16 US disclosed
CN-85103724-B Process for preparing pyrrolobenzimidazoles 曼海姆伯灵格股份公司 1988-07-06 CN disclosed
CN-85103724-A The method for preparing novel pyrrolo-benzoglyoxaline 1986-07-02 CN disclosed
EP-0161632-A2 Pyrrolo-benzimidazoles, process for their preparation, medicaments containing them and intermediates Roche Diagnostics GmbH (DE) 1985-11-21 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 (5 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-20080318989-A1 Pyrimidine Kinase Inhibitors DCK, DTYMK, TK1 AKR1B1 1415/4885PGR 1767/4885ALDH1A1 2990/4885
US-20090291968-A1 SUBSTITUTED INDAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS CYP3A43, CYP3A5, CYP3A7 AKR1B1 530/4885PGR 1475/4885ALDH1A1 88/4885
US-20060235013-A1 Tricyclic azole derivatives CYP3A5, CYP3A43, CYP11B1 AKR1B1 44/4885PGR 1521/4885ALDH1A1 204/4885
US-20070037791-A1 serine/threonine kinase inhibitors, useful for therapy and/or prophylaxis of cancers in mammals RAF1, CHEK1, BRAF AKR1B1 1198/4885PGR 1568/4885ALDH1A1 2759/4885
US-20060235065-A1 Aminopyrazole derivatives CYP3A43, CYP3A5, CYP3A4 AKR1B1 102/4885PGR 3413/4885ALDH1A1 83/4885

“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.