SCHEMBL2646002

SCHEMBL2646002

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

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.56
HIF1A Q16665 2/20 0.56
VCAM1 P19320 1/20 0.53
HTT P42858 4/20 0.49
MAPK1 P28482 3/20 0.49
NPC1 O15118 2/20 0.49
RAB9A P51151 2/20 0.49
GLA P06280 1/20 0.49
CASP3 P42574 1/20 0.49
SENP8 Q96LD8 1/20 0.49
SENP7 Q9BQF6 1/20 0.49
SENP6 Q9GZR1 1/20 0.49
GPR35 Q9HC97 1/20 0.46
TDP1 Q9NUW8 3/20 0.44
ATM Q13315 2/20 0.44
LMNA P02545 6/20 0.42
MAPT P10636 4/20 0.42
GAA P10253 2/20 0.42
NPSR1 Q6W5P4 2/20 0.42
MITF O75030 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
SCHEMBL29739450 1.00 ALDH1A1 (0.56) ALDH1A1HIF1AVCAM1HTTMAPK1
SCHEMBL6024159 0.93 ALDH1A1 (0.50) ALDH1A1HIF1AVCAM1HTTMAPK1
SCHEMBL29739317 0.87 ALDH1A1 (0.55) ALDH1A1HIF1AVCAM1HTTMAPK1
SCHEMBL12724984 0.85 TDP1 (0.58) ALDH1A1HIF1AVCAM1HTTMAPK1
SCHEMBL5961 0.83 ALDH1A1 (0.58) ALDH1A1HIF1AVCAM1MAPK1TDP1
SCHEMBL29430691 0.83 ALDH1A1 (0.58) ALDH1A1HIF1AVCAM1MAPK1TDP1
SCHEMBL4638626 0.83 ALDH1A1 (0.58) ALDH1A1HIF1AVCAM1HTTMAPK1
SCHEMBL25825465 0.83 ALDH1A1 (0.50) ALDH1A1HIF1AVCAM1HTTMAPK1
SCHEMBL6222813 0.82 TSHR (0.55) ALDH1A1HIF1AHTTMAPK1NPC1
Methyl Alcohol SCHEMBL28966984 0.82 ALDH1A1 (0.53) ALDH1A1HIF1AVCAM1MAPK1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230219942-A1 COMPOUNDS COMPRISING A THREE RING CORE AS PD-1/PD-L1 BLOCKERS RELIVE THERAPEUTICS INC. (CA) 2023-07-13 US disclosed
US-20230219942-A1 COMPOUNDS COMPRISING A THREE RING CORE AS PD-1/PD-L1 BLOCKERS RELIVE THERAPEUTICS INC. (CA) 2023-07-13 US disclosed
US-20210347742-A1 CFTR REGULATORS AND METHODS OF USE THEREOF THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2021-11-11 US disclosed
US-11084795-B2 CFTR regulators and methods of use thereof THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2021-08-10 US disclosed
US-20190031622-A1 CFTR REGULATORS AND METHODS OF USE THEREOF THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2019-01-31 US disclosed
US-20140235642-A1 TRPM8 ANTAGONISTS AND THEIR USE IN TREATMENTS AMGEN INC. (US) 2014-08-21 US disclosed
US-20130224195-A1 SUBSTITUTED BENZAZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE COSTALES ABRAN (US) 2013-08-29 US disclosed
US-8415382-B2 Substituted benzazoles and methods of their use as inhibitors of RAF Kinase NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2013-04-09 US disclosed
US-20120040951-A1 HETEROARYL COMPOUNDS USEFUL AS RAF KINASE INHIBITORS SUNESIS PHARMACEUTICALS, INC. 2012-02-16 US disclosed
US-20120040951-A1 HETEROARYL COMPOUNDS USEFUL AS RAF KINASE INHIBITORS SUNESIS PHARMACEUTICALS, INC. 2012-02-16 US disclosed
CN-1115336-C 1-phenyl-benzimidazole compounds and their use as BAGA-A receptor modulator NEUROSEARCH AS (DK) 2003-07-23 CN disclosed
US-6503925-B1 Treating anxiety, anesthesia, and epilepsy NEUROSEARCH A/S (DK) 2003-01-07 US disclosed
US-6218547-B1 1-phenyl-benzimidazole compounds and their use as GABA-a receptor modulators NEUROSEARCH A/S (DK) 2001-04-17 US disclosed
CN-1234025-A 1-phenyl-benzimidazole compounds and their use as BAGA-A receptor modulator NEUROSEARCH AS (DK) 1999-11-03 CN disclosed
EP-0616807-B1 Benzimidazole useful in the treatment of central nervous system disorders NEUROSEARCH AS (DK) 1998-07-08 EP disclosed
US-5554632-A CENTRAL NERVOUS SYSTEM NEUROSEARCH A/S (DK) 1996-09-10 US disclosed
US-5554630-A TREATING ANXIETY, CONVULSIONS AND SLEEP DISORDERS IN LIVING ANIMALS BY MODULATION OF THE BENZODIAZEPINE RECEPTOR OF THE CENTRAL NERVOUS SYSTEM WITH 1-/3-HETEROCYCLYLPHENYL/-BENZIMIDAZOLES NEUROSEARCH A/S (DK) 1996-09-10 US disclosed
EP-0616807-A1 Benzimidazole useful in the treatment of central nervous system disorders NEUROSEARCH A/S (DK) 1994-09-28 EP disclosed
EP-0227157-B1 HERBICIDES SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) 1990-04-11 EP disclosed
EP-0227157-A1 Herbicides SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) 1987-07-01 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 (7 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-20190031622-A1 CFTR REGULATORS AND METHODS OF USE THEREOF CFTR, SLC26A4, CLCN2 ALDH1A1 2135/4885HIF1A 3685/4885VCAM1 3046/4885
US-20120040951-A1 HETEROARYL COMPOUNDS USEFUL AS RAF KINASE INHIBITORS BRAF, RAF1, ARAF ALDH1A1 1934/4885HIF1A 2334/4885VCAM1 3700/4885
US-20140235642-A1 TRPM8 ANTAGONISTS AND THEIR USE IN TREATMENTS TRPM8, TRPM7, TRPM5 ALDH1A1 4051/4885HIF1A 2368/4885VCAM1 3121/4885
US-20210347742-A1 CFTR REGULATORS AND METHODS OF USE THEREOF CFTR, SLC26A4, CLCN2 ALDH1A1 2135/4885HIF1A 3685/4885VCAM1 3046/4885
US-11084795-B2 CFTR regulators and methods of use thereof CFTR, SLC26A4, CLCN2 ALDH1A1 2135/4885HIF1A 3685/4885VCAM1 3046/4885
US-20230219942-A1 COMPOUNDS COMPRISING A THREE RING CORE AS PD-1/PD-L1 BLOCKERS CD274, PDCD1, PDCD1LG2 ALDH1A1 1303/4885HIF1A 281/4885VCAM1 26/4885
US-20130224195-A1 SUBSTITUTED BENZAZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE BRAF, RAF1, ARAF ALDH1A1 1397/4885HIF1A 3012/4885VCAM1 4288/4885

“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.