SCHEMBL12238593

SCHEMBL12238593

COc1ccc(C(=N)NNC(=O)CC#N)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 2/20 0.41
▸ MALT1 Q9UDY8 1/20 0.41
▸ CYP3A4 P08684 2/20 0.39
▸ HCAR2 Q8TDS4 1/20 0.39
▸ CYP2D6 P10635 2/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ CYP2C8 P10632 1/20 0.39
▸ CYP2B6 P20813 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ KCNH2 Q12809 1/20 0.39
▸ DRD2 P14416 1/20 0.36
▸ DRD4 P21917 1/20 0.36
▸ HRH4 Q9H3N8 1/20 0.34
▸ PHGDH O43175 1/20 0.33
▸ SORD Q00796 1/20 0.32
▸ HTR2C P28335 1/20 0.32
▸ PDGFRB P09619 2/20 0.32
▸ CFTR P13569 1/20 0.32
▸ MAPT P10636 2/20 0.32
▸ KDM4E B2RXH2 1/20 0.32

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
SCHEMBL12215200 0.89 CYP2C9 (0.41) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12215198 0.85 CYP2C9 (0.49) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12215180 0.85 CYP2C9 (0.47) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12215194 0.84 MALT1 (0.45) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12238749 0.84 CYP2C9 (0.39) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12215184 0.84 CYP2C9 (0.51) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12215187 0.84 CYP2C9 (0.49) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12215185 0.83 CYP2C9 (0.45) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12215188 0.82 CYP2C9 (0.46) CYP2C9MALT1CYP3A4HCAR2CYP2D6
SCHEMBL12238589 0.81 CYP2C9 (0.49) CYP2C9MALT1CYP3A4HCAR2CYP2D6

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-8039486-B2 Viricides, immunomodulators or HIV entry inhibitors; lymphadenopathy associated virus, human T-cell leukemia/lymphoma virus; AIDS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 — — US disclosed
US-20080132516-A1 INDOLE, AZAINDOLE AND RELATED HETEROCYCLIC N-SUBSTITUTED PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY 2008-06-05 — — 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-20080132516-A1 INDOLE, AZAINDOLE AND RELATED HETEROCYCLIC N-SUBSTITUTED PIPERAZINE DERIVATIVES IDO2, IDO1, INMT CYP2C9 888/4885MALT1 433/4885CYP3A4 136/4885

“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.

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