SCHEMBL2997136

SCHEMBL2997136

O=C(O)c1cc([N+](=O)[O-])ccc1C(C(=O)O)C(=O)O

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.54
TDP1 Q9NUW8 2/20 0.54
CYP3A4 P08684 1/20 0.54
ALOX15 P16050 1/20 0.54
MAPT P10636 4/20 0.54
TP53 P04637 2/20 0.50
HTT P42858 2/20 0.50
CTSV O60911 1/20 0.50
CTSL P07711 1/20 0.50
KMT2A Q03164 3/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
MEN1 O00255 2/20 0.47
GAA P10253 1/20 0.47
MAOA P21397 1/20 0.46
MAOB P27338 1/20 0.46
MYC P01106 1/20 0.45
MAX P61244 1/20 0.45
AKR1C4 P17516 1/20 0.44
AKR1C3 P42330 1/20 0.44
AKR1C2 P52895 1/20 0.44

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
SCHEMBL2997140 1.00 ALDH1A1 (0.54) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL4095909 0.87 ALDH1A1 (0.58) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL4095907 0.87 ALDH1A1 (0.58) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL5864201 0.83 ALDH1A1 (0.58) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL2887378 0.83 ALDH1A1 (0.47) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL2887382 0.83 ALDH1A1 (0.47) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL29528295 0.83 MAPT (0.55) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL10061468 0.83 MAPT (0.55) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL20558473 0.81 TP53 (0.52) ALDH1A1TDP1CYP3A4ALOX15MAPT
SCHEMBL11622453 0.81 MAPT (0.59) ALDH1A1TDP1CYP3A4ALOX15MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120270859-A1 INDOLINE DERIVATIVES AND THEIR USE IN TREATING DISEASE-STATES SUCH AS CANCER BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-25 US disclosed
US-8207179-B2 Substituted indolines as tyrosine kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-26 US disclosed
US-20100222331-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 US disclosed
US-20100184747-A1 INDOLINE DERIVATIVES AND THEIR USE IN TREATING DISEASE-STATES SUCH AS CANCER BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-07-22 US disclosed
EP-2181108-A2 3-HETROCYCLYLIDENE-INDOLINONE DERIVATIVES AS INHIBITORS OF SPECIFIC CELL CYCLE KINASES Boehringer Ingelheim International GmbH (DE) 2010-05-05 EP disclosed
EP-2167465-A1 INDOLINONE DERIVATIVES AND THEIR USE IN TREATING DISEASE-STATES SUCH AS CANCER Boehringer Ingelheim International GmbH (DE) 2010-03-31 EP disclosed
WO-2008152014-A2 3-HETROCYCLYLIDENE-INDOLINONE DERIVATIVES AS INHIBITORS OF SPECIFIC CELL CYCLE KINASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-12-18 WO disclosed
WO-2008152013-A1 INDOLINONE DERIVATIVES AND THEIR USE IN TREATING DISEASE-STATES SUCH AS CANCER BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-12-18 WO disclosed
US-5985909-A Cyclopropylindoles and their seco precursors, and their use as prodrugs CANCER RESEARCH CAMPAIGN TECHNOLOGY LIMITED (GB) 1999-11-16 US disclosed
EP-0850220-A1 CYCLOPROPYLINDOLES AND THEIR SECO PRECURSORS, AND THEIR USE AS PRODRUGS AUCKLAND DIVISION CANCER SOCIETY OF NEW ZEALAND INC. (NZ) 1998-07-01 EP disclosed
WO-1997007097-A1 CYCLOPROPYLINDOLES AND THEIR SECO PRECURSORS, AND THEIR USE AS PRODRUGS AUCKLAND DIVISION CANCER SOCIETY OF NEW ZEALAND INC. (NZ) 1997-02-27 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 (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-20120270859-A1 INDOLINE DERIVATIVES AND THEIR USE IN TREATING DISEASE-STATES SUCH AS CANCER IDO1, INMT, TPH1 ALDH1A1 243/4885TDP1 733/4885CYP3A4 395/4885
US-20100184747-A1 INDOLINE DERIVATIVES AND THEIR USE IN TREATING DISEASE-STATES SUCH AS CANCER IDO1, INMT, TPH1 ALDH1A1 243/4885TDP1 733/4885CYP3A4 395/4885
US-20100222331-A1 NEW COMPOUNDS CCNA1, CCNY, MKI67 ALDH1A1 450/4885TDP1 1954/4885CYP3A4 1094/4885

“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.