SCHEMBL10891997

SCHEMBL10891997

CC(C)(C)c1ccc(C(=O)C#N)cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 1/20 0.53
MEN1 O00255 4/20 0.53
MAPT P10636 4/20 0.53
KMT2A Q03164 4/20 0.53
ALDH1A1 P00352 3/20 0.53
NPC1 O15118 2/20 0.53
RAB9A P51151 2/20 0.53
SMN1; SMN2 Q16637 2/20 0.53
KDM4E B2RXH2 1/20 0.53
SRD5A2 P31213 1/20 0.52
RARB P10826 1/20 0.52
RARG P13631 1/20 0.52
EPHX2 P34913 2/20 0.47
HTT P42858 2/20 0.47
HIF1A Q16665 1/20 0.47
POLB P06746 1/20 0.47
MAPK1 P28482 1/20 0.47
SIRT1 Q96EB6 1/20 0.46
CYP1A2 P05177 1/20 0.46
RAPGEF3 O95398 2/20 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
SCHEMBL10719753 0.82 GSK3B (0.43) MEN1MAPTKMT2AALDH1A1NPC1
SCHEMBL10970414 0.81 TSHR (0.37) HDAC1MEN1MAPTKMT2AALDH1A1
SCHEMBL11203708 0.79 CES2 (0.59) MEN1KMT2ASRD5A2EPHX2CYP1A2
SCHEMBL23574725 0.79 HDAC1 (0.53) HDAC1MEN1MAPTKMT2AALDH1A1
SCHEMBL3675035 0.76 ALDH1A1 (0.54) HDAC1MEN1MAPTKMT2AALDH1A1
Water SCHEMBL28711864 0.76 SRD5A2 (0.83) HDAC1MEN1MAPTKMT2AALDH1A1
SCHEMBL22969892 0.75 HDAC1 (0.44) HDAC1MEN1MAPTKMT2AALDH1A1
SCHEMBL10946728 0.75 SRD5A2 (0.83) HDAC1MEN1MAPTKMT2AALDH1A1
SCHEMBL1148445 0.75 SRD5A2 (0.83) HDAC1MEN1MAPTKMT2AALDH1A1
SCHEMBL2853873 0.75 HDAC1 (0.64) HDAC1MEN1MAPTKMT2AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4596885-A Process for the preparation of phenylglyoxylic acid esters BAYER AKTIENGESELLSCHAFT (DE) 1986-06-24 US claimed
US-4453974-A TREATMENT OF SEEDS OR SEEDLINGS CIBA-GEIGY CORPORATION (US) 1984-06-12 US claimed
EP-0041674-B1 2-(TRICHLORO-METHYL-PHENYL)-4-HALOGEN-OXAZOLE DERIVATIVES, PROCESS FOR PREPARING THEM AND RADIATION-SENSITIVE COMPOSITIONS CONTAINING THEM HOECHST AKTIENGESELLSCHAFT (DE) 1986-02-26 EP disclosed
US-4371606-A 2-(Halogenomethyl-phenyl)-4-halogeno-oxaxole derivatives, a process for the preparation thereof, and radiation-sensitive compositions containing these derivatives HOECHST AKTIENGESELLSCHAFT (DE) 1983-02-01 US disclosed
EP-0041674-A2 2-(Trichloro-methyl-phenyl)-4-halogen-oxazole derivatives, process for preparing them and radiation-sensitive compositions containing them HOECHST AKTIENGESELLSCHAFT (DE) 1981-12-16 EP disclosed
US-4228082-A FUNGICIDES OR CHEMICAL INTERMIDIATES FOR 1,2,4-TRIAZINONE HERBICIDES DEUTSCHE GOLD- UND SILBER-SCHEIDEANSTALT VORMALS ROESSLER (DE) 1980-10-14 US disclosed
US-4224226-A FUNGICIDES BY CONDENSING AN ACYL CYANIDE WITH EITHER A TERTIARY ALCOHOL OR AN ALKENE DEUTSCHE GOLD- UND SILBER-SCHEIDEANSTALT VORMALS ROESSLER (DE) 1980-09-23 US disclosed