SCHEMBL4918581

SCHEMBL4918581

Cc1[nH]c(C#N)c(C(=O)OC(C)(C)C)c1-c1ccc(C#N)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 6/20 0.40
ALDH1A1 P00352 5/20 0.40
AR P10275 3/20 0.40
POLB P06746 2/20 0.40
ESR1 P03372 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
LMNA P02545 2/20 0.38
MEN1 O00255 4/20 0.37
KDM4E B2RXH2 2/20 0.37
MAPT P10636 2/20 0.37
HPGD P15428 1/20 0.37
FNTA P49354 1/20 0.37
FNTB P49356 1/20 0.37
HTT P42858 2/20 0.37
NPSR1 Q6W5P4 1/20 0.37
RXFP1 Q9HBX9 1/20 0.37
SMN1; SMN2 Q16637 2/20 0.36

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
SCHEMBL5361685 0.90 KMT2A (0.51) KMT2AALDH1A1ARPOLBESR1
SCHEMBL5351989 0.87 ALDH1A1 (0.43) KMT2AALDH1A1ARPOLBESR1
SCHEMBL4913965 0.86 KMT2A (0.39) KMT2AALDH1A1ARPOLBESR1
SCHEMBL4920883 0.84 KMT2A (0.38) KMT2AALDH1A1ARPOLBESR1
SCHEMBL5362730 0.81 AR (0.44) KMT2AALDH1A1ARPOLBESR1
SCHEMBL5361928 0.79 AR (0.49) KMT2AALDH1A1ARPOLBLMNA
SCHEMBL4914072 0.76 KDM1A (0.38) ARFNTAFNTBGPR119GABRA1
SCHEMBL4919275 0.76 HTT (0.49) KMT2AALDH1A1POLBESR1CYP1A2
SCHEMBL6466270 0.75 AR (0.63) KMT2AALDH1A1ARPOLBESR1
SCHEMBL6465908 0.75 ALDH1A1 (0.71) KMT2AALDH1A1ARPOLBESR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080176906-A1 Substituted Pyrrole Derivative TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-07-24 US disclosed
US-20080176906-A1 Substituted Pyrrole Derivative TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-07-24 US disclosed
US-20080176906-A1 Substituted Pyrrole Derivative TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-07-24 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-20080176906-A1 Substituted Pyrrole Derivative AR, NR5A1, MC2R KMT2A 1736/4885ALDH1A1 408/4885AR 1/4885

“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.