SCHEMBL112333

SCHEMBL112333

COC(=O)c1ccc(C#N)c(-c2c(C)nn3c2CCC3)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TGFBR1 P36897 1/20 0.46
▸ CYP11B1 P15538 3/20 0.40
▸ CYP11B2 P19099 3/20 0.40
▸ KDM4E B2RXH2 5/20 0.37
▸ KMT2A Q03164 2/20 0.37
▸ ALDH1A1 P00352 4/20 0.36
▸ OPRM1 P35372 1/20 0.36
▸ CDK4 P11802 1/20 0.36
▸ CCND1 P24385 1/20 0.36
▸ CCND3 P30281 1/20 0.36
▸ CDK6 Q00534 1/20 0.36
▸ F11 P03951 1/20 0.35
▸ BRD4 O60885 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ SMN1; SMN2 Q16637 2/20 0.35
▸ NPSR1 Q6W5P4 2/20 0.35
▸ ATM Q13315 1/20 0.35
▸ HPGD P15428 2/20 0.35
▸ HSD17B10 Q99714 2/20 0.35
▸ SRD5A1 P18405 1/20 0.35

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
SCHEMBL111791 0.78 CDK4 (0.48) KDM4EKMT2AALDH1A1CDK4CCND1
SCHEMBL2129650 0.72 AR (0.46) KDM4EALDH1A1GAASMN1; SMN2HPGD
SCHEMBL112972 0.69 KLKB1 (0.38) KMT2AALDH1A1CDK4CCND1CCND3
SCHEMBL7569920 0.68 TDP1 (0.53) KDM4EKMT2AALDH1A1SMN1; SMN2ATM
SCHEMBL111644 0.68 GPR84 (0.42) KDM4EALDH1A1GAASMN1; SMN2HPGD
SCHEMBL536163 0.67 S1PR3 (0.51) KDM4EKMT2AALDH1A1GAASMN1; SMN2
SCHEMBL8155327 0.67 PTGS2 (0.54) KDM4EKMT2AALDH1A1GAAHPGD
SCHEMBL8148281 0.67 CA1 (0.52) KDM4EKMT2AALDH1A1GAASMN1; SMN2
SCHEMBL24827054 0.66 KDM4E (0.64) KDM4EKMT2AALDH1A1GAASMN1; SMN2
SCHEMBL7576216 0.66 ALDH1A1 (0.47) ALDH1A1PDK2NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424843-B1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2014-03-26 — — EP disclosed
EP-2424843-B1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2014-03-26 — — EP disclosed
US-8598217-B2 Imidazole derivatives and their use as modulators of cyclin dependent kinases ASTEX THERAPEUTICS LTD. (GB) 2013-12-03 — — US disclosed
US-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES ASTEX THERAPEUTICS LIMITED (GB) 2012-04-26 — — US disclosed
US-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES ASTEX THERAPEUTICS LIMITED (GB) 2012-04-26 — — US disclosed
US-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES ASTEX THERAPEUTICS LIMITED (GB) 2012-04-26 — — US disclosed
EP-2424843-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES Novartis AG (CH) 2012-03-07 — — EP disclosed
WO-2010125402-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2010-11-04 — — WO 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-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES CDK3, CCNI, CDK1 TGFBR1 2670/4885CYP11B1 670/4885CYP11B2 780/4885

“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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