SCHEMBL4139933

SCHEMBL4139933

COc1ccc(C=Cc2n[nH]c3ccc(C(=O)NCC#N)c(OC)c23)cc1OC

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHEK1 O14757 2/20 0.43
CDK4 P11802 2/20 0.43
CCNA2 P20248 2/20 0.43
CCND1 P24385 2/20 0.43
CDK2 P24941 2/20 0.43
CCND3 P30281 2/20 0.43
KDR P35968 2/20 0.43
LCK P06239 1/20 0.43
FGFR1 P11362 1/20 0.43
NFE2L2 Q16236 1/20 0.40
TUBB4A P04350 3/20 0.39
TUBB P07437 3/20 0.39
TUBA3C P0DPH7 3/20 0.39
TUBA1B P68363 3/20 0.39
TUBA4A P68366 3/20 0.39
TUBB4B P68371 3/20 0.39
TUBB3 Q13509 3/20 0.39
TUBB2A Q13885 3/20 0.39
TUBB8 Q3ZCM7 3/20 0.39
TUBA3E Q6PEY2 3/20 0.39

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
SCHEMBL4139927 1.00 CHEK1 (0.43) CHEK1CDK4CCNA2CCND1CDK2
SCHEMBL4151036 0.92 BACE1 (0.40) CHEK1CDK4CCNA2CCND1CDK2
SCHEMBL4162242 0.92 TUBB1 (0.43) CHEK1CDK4CCNA2CCND1CDK2
SCHEMBL4162243 0.92 TUBB1 (0.43) CHEK1CDK4CCNA2CCND1CDK2
SCHEMBL4151031 0.92 BACE1 (0.40) CHEK1CDK4CCNA2CCND1CDK2
SCHEMBL4146023 0.88 AURKA (0.35) CHEK1CCNA2CDK2KDRTUBB4A
SCHEMBL4146020 0.88 AURKA (0.35) CHEK1CCNA2CDK2KDRTUBB4A
SCHEMBL4145449 0.88 RAB9A (0.39) HPGDLMNAKDM4EALDH1A1POLB
SCHEMBL4145446 0.88 RAB9A (0.39) HPGDLMNAKDM4EALDH1A1POLB
SCHEMBL4154343 0.87 CHEK1 (0.46) CHEK1CDK4CCNA2CCND1CDK2

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-20090054397-A1 PYRAZOLE COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS COMPRISING THE COMPOUND OHI NORIHITO 2009-02-26 US disclosed
US-7429609-B2 Pyrazole compound and medicinal composition containing the same EISAI R & D MANAGEMENT CO., LTD. (JP) 2008-09-30 US disclosed
US-20050261339-A1 Pyrazole compound and medicinal composition containing the same EISAI R&D MANAGEMENT CO., LTD. (JP) 2005-11-24 US disclosed
US-20050208582-A1 Pyrazole compounds and pharmaceutical compositions comprising the compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2005-09-22 US disclosed
EP-1510516-A1 PYRAZOLE COMPOUND AND MEDICINAL COMPOSITION CONTAINING THE SAME Eisai Co., Ltd. (JP) 2005-03-02 EP 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-20090054397-A1 PYRAZOLE COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS COMPRISING THE COMPOUND CNKSR1, NR3C2, CSNK2B CHEK1 952/4885CDK4 256/4885CCNA2 538/4885
US-20050261339-A1 Pyrazole compound and medicinal composition containing the same CNKSR1, NR3C2, CSNK2B CHEK1 657/4885CDK4 260/4885CCNA2 567/4885

“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.