SCHEMBL826787

SCHEMBL826787

CC(C)(C#N)Oc1cccc(C(=O)O)c1

nearest known ligand 0.54

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.54
AKR1C3 P42330 1/20 0.53
NR4A2 P43354 4/20 0.49
NPC1 O15118 2/20 0.49
RAB9A P51151 2/20 0.49
NR4A1 P22736 1/20 0.49
NR4A3 Q92570 1/20 0.49
POLB P06746 1/20 0.49
CYP2C9 P11712 1/20 0.49
KMO O15229 1/20 0.45
PLA2G4B P0C869 1/20 0.44
NR1H4 Q96RI1 1/20 0.43
RXRA P19793 1/20 0.43
RXRB P28702 1/20 0.43
MITF O75030 1/20 0.42
MRGPRX4 Q96LA9 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
SCHEMBL2194673 0.86 AKR1C3 (0.51) KMT2AAKR1C3NR4A2NPC1RAB9A
SCHEMBL825947 0.84 SMN1; SMN2 (0.49) KMT2ANPC1RAB9APOLBCYP2C9
SCHEMBL593324 0.83 AKR1C3 (0.59) KMT2AAKR1C3NR4A2NPC1RAB9A
SCHEMBL12327872 0.80 AKR1C3 (0.56) KMT2AAKR1C3NR4A2NPC1RAB9A
SCHEMBL27867052 0.80 AKR1C3 (0.56) KMT2AAKR1C3NR4A2NPC1RAB9A
SCHEMBL12987433 0.80 AKR1C3 (0.56) KMT2AAKR1C3NR4A2NPC1RAB9A
SCHEMBL18027763 0.79 AKR1C3 (0.51) KMT2AAKR1C3NR4A2NPC1RAB9A
SCHEMBL15457976 0.77 NPC1 (0.59) KMT2AAKR1C3NR4A2NPC1RAB9A
SCHEMBL2828186 0.77 CA4 (0.39)
SCHEMBL25178850 0.76 PLA2G2A (0.40) KMT2ANPC1RAB9APOLBCYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2358689-B9 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL (JP) 2016-08-03 EP disclosed
EP-2184285-B1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2015-11-04 EP disclosed
EP-2358689-B1 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL (JP) 2015-09-30 EP disclosed
EP-2181987-B9 2-Carbonylaminobenzothiazoles and their use for the prophylaxis and treatment of cancer TAKEDA PHARMACEUTICAL (JP) 2014-09-03 EP disclosed
EP-2181987-B1 2-Carbonylaminobenzothiazoles and their use for the prophylaxis and treatment of cancer TAKEDA PHARMACEUTICAL (JP) 2014-03-05 EP disclosed
US-8497274-B2 Heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-07-30 US disclosed
US-8344135-B2 Heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-01-01 US disclosed
US-8324395-B2 Heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-12-04 US disclosed
US-20120214855-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-08-23 US disclosed
US-8143258-B2 Benzothiazole compounds useful for Raf inhibition TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-27 US disclosed
EP-2358689-A1 Benzothiazole derivatives as anticancer agents Takeda Pharmaceutical Company Limited (JP) 2011-08-24 EP disclosed
US-20110172245-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-07-14 US disclosed
US-20100249119-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-30 US disclosed
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-26 US disclosed
WO-2010064722-A1 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-06-10 WO disclosed
EP-2184285-A1 HETEROCYCLIC COMPOUND AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2010-05-12 EP disclosed
EP-2181987-A1 HETEROCYCLIC COMPOUND AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2010-05-05 EP disclosed
US-7605171-B2 (3,4-disubstituted)propanoic carboxylates as S1P (Edg) receptor agonists MERCK & CO., INC. (US) 2009-10-20 US disclosed
US-20080249093-A1 (3,4-Disubstituted)Propanoic Carboxylates as Sip (Edg) Receptor Agonists MERCK & CO., INC. (US) 2008-10-09 US 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-20110172245-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 KMT2A 770/4885AKR1C3 2023/4885NR4A2 1184/4885
US-20100249119-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 KMT2A 974/4885AKR1C3 1414/4885NR4A2 1851/4885
US-20120214855-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 KMT2A 1093/4885AKR1C3 2047/4885NR4A2 1361/4885
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 KMT2A 1093/4885AKR1C3 2047/4885NR4A2 1361/4885
US-20080249093-A1 (3,4-Disubstituted)Propanoic Carboxylates as Sip (Edg) Receptor Agonists S1PR1, S1PR3, S1PR5 KMT2A 4044/4885AKR1C3 754/4885NR4A2 1216/4885

“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.