SCHEMBL831705

SCHEMBL831705

CCOc1cc(-c2ccc(Cl)cc2)nc(C(C)C)c1C(=O)[O-].[Na+]

nearest known ligand 0.39

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA3 known ✓ P0DMS8 2/20 0.38
PPARG known ✓ P37231 1/20 0.37
ADORA2A known ✓ P29274 1/20 0.36
ADORA1 known ✓ P30542 1/20 0.36
ALDH1A1 P00352 5/20 0.39
MAPT P10636 3/20 0.39
LMNA P02545 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
KDM4E B2RXH2 3/20 0.38
HPGD P15428 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
ALPL P05186 1/20 0.38
MEN1 O00255 1/20 0.38
POLB P06746 1/20 0.38
KMT2A Q03164 1/20 0.38
LTB4R Q15722 1/20 0.38
PTGER1 P34995 2/20 0.37
TP53 P04637 2/20 0.37
TBXA2R P21731 1/20 0.37
PTGER3 P43115 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
SCHEMBL832002 0.88 FABP3 (0.45) ALDH1A1MAPTLMNATDP1KDM4E
SCHEMBL831704 0.87 FABP3 (0.44) ALDH1A1MAPTLMNATDP1KDM4E
SCHEMBL829901 0.86 MAPT (0.43) ALDH1A1MAPTLMNATDP1KDM4E
SCHEMBL831114 0.84 ALDH1A1 (0.39) ALDH1A1MAPTLMNATDP1KDM4E
SCHEMBL839964 0.74 FABP3 (0.49) ALDH1A1LMNAKDM4EHPGDSMN1; SMN2
SCHEMBL830423 0.74 FABP3 (0.46) ALDH1A1KDM4EHPGDLTB4RCTRC
SCHEMBL831113 0.73 FABP3 (0.48) ALDH1A1LMNAKDM4EHPGDSMN1; SMN2
SCHEMBL830689 0.72 MAPT (0.44) ALDH1A1MAPTKDM4EHPGDSMN1; SMN2
SCHEMBL4008510 0.68 FABP3 (0.43) ALDH1A1MAPTLMNATDP1KDM4E
SCHEMBL830599 0.68 DHODH (0.52) MEN1KMT2ALTB4RTP53FABP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143411-B2 Substituted 6-phenylnicotinic acids and their use BAYER ANIMAL HEALTH GMBH (DE) 2012-03-27 US disclosed
US-20100234432-A1 Substituted 6-phenylnicotinic acids and their use BAYER ANIMAL HEALTH GMBH (DE) 2010-09-16 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 (1 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-20100234432-A1 Substituted 6-phenylnicotinic acids and their use SLC5A6, FABP3, NAPRT ADORA3 1475/4885PPARG 178/4885ADORA2A 1657/4885

“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.