SCHEMBL9913609

SCHEMBL9913609

CC(C)(C#N)c1ccc(N)c([N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.51
TDP1 Q9NUW8 5/20 0.50
ALDH1A1 P00352 4/20 0.50
MAPT P10636 3/20 0.50
MEN1 O00255 2/20 0.50
POLB P06746 2/20 0.50
KMT2A Q03164 2/20 0.50
CYP3A4 P08684 2/20 0.50
ALOX15 P16050 1/20 0.50
ADRB2 P07550 1/20 0.45
PKM P14618 1/20 0.44
LMNA P02545 2/20 0.44
GPR35 Q9HC97 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
NPSR1 Q6W5P4 1/20 0.38
VCAM1 P19320 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
SCHEMBL9387590 0.82 TSHR (0.59) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL618684 0.82 TSHR (0.59) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL29953934 0.81 ALDH1A1 (0.49) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL9670920 0.81 ALDH1A1 (0.44) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL27452392 0.81 ALDH1A1 (0.49) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL2815785 0.81 MAPT (0.47) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL12415749 0.79 TSHR (0.53) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL31347554 0.79 ALDH1A1 (0.46) TSHRTDP1ALDH1A1MAPTMEN1
SCHEMBL29406501 0.79 ALDH1A1 (0.42) TDP1ALDH1A1MAPTKMT2ACYP3A4
SCHEMBL30733364 0.78 CYP19A1 (0.38) TSHRALDH1A1CYP3A4GPR35VCAM1

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
US-20240317752-A1 6-SUBSTITUTED-9H-PURINE DERIVATIVES AND RELATED USES BLACK DIAMOND THERAPEUTICS, INC. (US) 2024-09-26 US disclosed
WO-2022178256-A1 6-SUBSTITUTED-9H-PURINE DERIVATIVES AND RELATED USES BLACK DIAMOND THERAPEUTICS, INC. (US) 2022-08-25 WO disclosed
EP-3226688-B1 TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES MERCK SHARP & DOHME (US) 2020-07-01 EP disclosed
EP-3226690-B1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES MERCK SHARP & DOHME (US) 2020-05-20 EP disclosed
US-10442819-B2 Tricyclic compounds as inhibitors of mutant IDH enzymes MERCK SHARP & DOHME CORP. (US) 2019-10-15 US disclosed
US-10086000-B2 Tricyclic compounds as inhibitors of mutant IDH enzymes MERCK SHARP & DOHME CORP. (US) 2018-10-02 US disclosed
US-20170369507-A1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES MERCK SHARP & DOHME CORP. (US) 2017-12-28 US disclosed
US-20170362220-A1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES MERCK SHARP & DOHME CORP. (US) 2017-12-21 US disclosed
US-20170360800-A1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES MERCK SHARP & DOHME CORP. (US) 2017-12-21 US disclosed
EP-3226688-A1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES Merck Sharp & Dohme Corp. (US) 2017-10-11 EP disclosed
US-9096634-B2 Substituted purine and 7-deazapurine compounds Epizyme, Inc. (US) 2015-08-04 US disclosed
US-9096634-B2 Substituted purine and 7-deazapurine compounds Epizyme, Inc. (US) 2015-08-04 US disclosed
US-20140051654-A1 Substituted Purine and 7-Deazapurine Compounds Epizyme, Inc. (US) 2014-02-20 US disclosed
US-8580762-B2 Substituted purine and 7-deazapurine compounds Epizyme, Inc. (US) 2013-11-12 US disclosed
US-8580762-B2 Substituted purine and 7-deazapurine compounds Epizyme, Inc. (US) 2013-11-12 US disclosed
WO-2012075381-A1 SUBSTITUTED PURINE AND 7 - DEAZAPURINE COMPOUNDS AS MODULATORS OF EPIGENETIC ENZYMES Epizyme, Inc. (US) 2012-06-07 WO disclosed
US-20120142625-A1 Substituted Purine And 7-Deazapurine Compounds Epizyme, Inc. (US) 2012-06-07 US disclosed
US-20120142625-A1 Substituted Purine And 7-Deazapurine Compounds Epizyme, Inc. (US) 2012-06-07 US disclosed
US-4882342-A CARDIOVASCULAR DISORDERS BOEHRINGER MANNHEIM GMBH (DE) 1989-11-21 US disclosed
EP-0266558-A2 5-Alkylbenzimidazoles, process for their preparation and medicaments containing them Roche Diagnostics GmbH (DE) 1988-05-11 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 (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-20170362220-A1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES IDH3A, IDH3B, IDH2 TSHR 3912/4885TDP1 220/4885ALDH1A1 45/4885
US-20170360800-A1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES IDH3A, IDH3B, IDH2 TSHR 3954/4885TDP1 185/4885ALDH1A1 82/4885
US-20240317752-A1 6-SUBSTITUTED-9H-PURINE DERIVATIVES AND RELATED USES TYMP, DPYD, PNP TSHR 3688/4885TDP1 466/4885ALDH1A1 528/4885
US-10442819-B2 Tricyclic compounds as inhibitors of mutant IDH enzymes IDH3A, IDH2, IDH3B TSHR 4504/4885TDP1 191/4885ALDH1A1 92/4885
US-10086000-B2 Tricyclic compounds as inhibitors of mutant IDH enzymes IDH3A, IDH3B, IDH2 TSHR 4075/4885TDP1 194/4885ALDH1A1 112/4885
US-20140051654-A1 Substituted Purine and 7-Deazapurine Compounds TPMT, DIMT1, DAZAP1 TSHR 4489/4885TDP1 23/4885ALDH1A1 592/4885
US-20170369507-A1 NOVEL TRICYCLIC COMPOUNDS AS INHIBITORS OF MUTANT IDH ENZYMES IDH3A, IDH3B, IDH2 TSHR 4463/4885TDP1 175/4885ALDH1A1 87/4885
US-20120142625-A1 Substituted Purine And 7-Deazapurine Compounds TPMT, DIMT1, DAZAP1 TSHR 4489/4885TDP1 23/4885ALDH1A1 592/4885

“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.