SCHEMBL12396178

SCHEMBL12396178

COc1ccc(CCN2CCC[C@@H]2CN(C)[C@@H](CNC(=O)Nc2ccc3ccccc3c2)CC2CCCCC2)cc1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 1/20 0.44
HTR2A P28223 2/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
TSHR P16473 1/20 0.41
CYP2C19 P33261 1/20 0.41
CCR3 P51677 4/20 0.41
CTSL P07711 1/20 0.41
CTSS P25774 1/20 0.41
CTSK P43235 1/20 0.41
SPHK1 Q9NYA1 4/20 0.40
SPHK2 Q9NRA0 3/20 0.40
CXCR3 P49682 1/20 0.40
MCHR1 Q99705 3/20 0.39
MCHR2 Q969V1 2/20 0.39
DRD2 P14416 1/20 0.38
OPRM1 P35372 1/20 0.38

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
SCHEMBL12396192 0.92 CCR3 (0.45) HTR2ACYP1A2CYP2D6CYP2C9TSHR
SCHEMBL12396172 0.90 CCR3 (0.48) CYP1A2CYP2D6CYP2C9TSHRCYP2C19
SCHEMBL12396174 0.89 CYP1A2 (0.44) CYP1A2CYP2D6CYP2C9TSHRCYP2C19
SCHEMBL12396173 0.89 CCR3 (0.48) HTR2ACYP1A2CYP2D6CYP2C9TSHR
SCHEMBL12396176 0.89 CYP1A2 (0.40) HTR2ACYP1A2CYP2D6CYP2C9TSHR
SCHEMBL12396162 0.85 OPRD1 (0.47) EPHX1HTR2ACCR3MCHR1DRD2
SCHEMBL12396169 0.84 CCR3 (0.43) EPHX1HTR2ACYP1A2CYP2C9CYP2C19
SCHEMBL12396138 0.83 CCR3 (0.44) HTR2ACYP1A2CYP2D6CYP2C9TSHR
SCHEMBL12396167 0.83 CCR3 (0.44) EPHX1HTR2ACYP2D6CCR3OPRM1
SCHEMBL12396180 0.82 FPR2 (0.43) EPHX1HTR2ACYP1A2CYP2D6CYP2C9

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
US-20110183358-A1 METHODS AND COMPOSITIONS FOR DEREPRESSION OF IAP-INHIBITED CASPASE THE BURNHAM INSTITUTE (US) 2011-07-28 US disclosed
US-20090043099-A1 Methods and compositions for derepression of IAP-inhibited caspase THE BURNHAM INSTITUTE (US) 2009-02-12 US disclosed
US-7217688-B2 Methods and compositions for derepression of IAP-inhibited caspase THE BURNHAM INSTITUTE (US) 2007-05-15 US disclosed
US-7217688-B2 Methods and compositions for derepression of IAP-inhibited caspase THE BURNHAM INSTITUTE (US) 2007-05-15 US disclosed
US-20070003535-A1 Methods and compositions for derepression of IAP-inhibited caspase NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2007-01-04 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 (2 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-20070003535-A1 Methods and compositions for derepression of IAP-inhibited caspase BIRC5, API5, BIRC3 EPHX1 3115/4885HTR2A 3132/4885CYP1A2 4466/4885
US-20090043099-A1 Methods and compositions for derepression of IAP-inhibited caspase BIRC5, API5, BIRC3 EPHX1 3115/4885HTR2A 3132/4885CYP1A2 4466/4885

“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.