SCHEMBL9736724

SCHEMBL9736724

COc1ccc2c(c1)c(C)c(C(C)CC(=O)O)n2Cc1ccc(Cl)cc1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 2/20 0.61
CYP1A2 P05177 2/20 0.61
CYP3A4 P08684 2/20 0.61
CYP2C9 P11712 2/20 0.61
TSHR P16473 2/20 0.61
CYP2C19 P33261 2/20 0.61
PMP22 Q01453 2/20 0.61
MEN1 O00255 1/20 0.61
RGS12 O14924 1/20 0.61
ALDH1A1 P00352 1/20 0.61
MAPT P10636 1/20 0.61
PKM P14618 1/20 0.61
NFKB1 P19838 1/20 0.61
MAPK1 P28482 1/20 0.61
GNAI1 P63096 1/20 0.61
KMT2A Q03164 1/20 0.61
HIF1A Q16665 1/20 0.61
PLA2G2A P14555 2/20 0.52
PTGS2 P35354 2/20 0.50
PLA2G1B P04054 1/20 0.50

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
SCHEMBL10507654 0.88 LMNA (0.59) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL10919513 0.86 LMNA (0.60) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL9736685 0.86 PTGES2 (0.51) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL9736794 0.85 PTGES2 (0.62) CYP1A2CYP3A4CYP2C9TSHRCYP2C19
SCHEMBL9735657 0.84 CYP1A2 (0.59) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL9738122 0.84 CYP1A2 (0.57) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL9736956 0.79 AKR1C3 (0.70) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL9736259 0.79 AKR1C3 (0.69) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL3969582 0.78 PTGES2 (0.74) LMNACYP1A2CYP3A4CYP2C9TSHR
SCHEMBL8875796 0.78 LMNA (0.68) LMNACYP1A2CYP3A4CYP2C9TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0166591-B1 INDOLE-2-ALKANOIC ACIDS AND THEIR USE AS PROSTAGLANDIN ANTAGONISTS MERCK FROSST CANADA INC. (CA) 1989-11-23 EP claimed
EP-0166591-A2 Indole-2-alkanoic acids and their use as prostaglandin antagonists MERCK FROSST CANADA INC. (CA) 1986-01-02 EP claimed
US-5081145-A Contractile prostaglandin antagonists MERCK FROSST CANADA, INC. (CA) 1992-01-14 US disclosed
EP-0166591-B1 INDOLE-2-ALKANOIC ACIDS AND THEIR USE AS PROSTAGLANDIN ANTAGONISTS MERCK FROSST CANADA INC. (CA) 1989-11-23 EP disclosed
EP-0166591-A2 Indole-2-alkanoic acids and their use as prostaglandin antagonists MERCK FROSST CANADA INC. (CA) 1986-01-02 EP disclosed