Sugi Predict

Sugi Predict / Compounds / SCHEMBL802281

SCHEMBL802281

SCHEMBL802281

Cc1ccccc1-c1cc(N2CCNCC2)cc(Nc2nc[nH]n2)n1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 4/20 0.47
▸ HTR7 P34969 2/20 0.44
▸ HTR1A P08908 1/20 0.44
▸ CDK9 P50750 3/20 0.43
▸ CDK6 Q00534 3/20 0.43
▸ CDK2 P24941 2/20 0.43
▸ CCND3 P30281 2/20 0.43
▸ CCNK O75909 1/20 0.43
▸ CCNA2 P20248 1/20 0.43
▸ CDK5 Q00535 1/20 0.40
▸ CYP3A4 P08684 3/20 0.39
▸ CYP2D6 P10635 2/20 0.39
▸ TSHR P16473 2/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ RECQL P46063 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ CLK4 Q9HAZ1 2/20 0.38
▸ CDK4 P11802 4/20 0.38
▸ CCND1 P24385 4/20 0.38
▸ ALDH1A1 P00352 2/20 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
SCHEMBL802841 0.91 CDK2 (0.41) CYP1A2CDK9CDK6CDK2CCND3
SCHEMBL12620477 0.85 CYP1A2 (0.49) CYP1A2CDK9CDK6CDK2CCNA2
SCHEMBL802062 0.78 CYP1A2 (0.43) CYP1A2HTR7HTR1ACDK9CDK6
SCHEMBL12620475 0.76 NPY5R (0.39) CYP1A2CYP3A4CYP2D6TSHRCLK4
SCHEMBL802849 0.69 ALDH1A1 (0.36) CYP1A2CYP3A4CYP2D6TSHRCLK4
SCHEMBL801844 0.68 GSK3A (0.48) MEN1KMT2AALDH1A1LMNA
SCHEMBL802278 0.68 CCNA2 (0.40) CYP1A2CDK2CCNA2CDK5CYP3A4
SCHEMBL802074 0.68 CYP1A2 (0.50) CYP1A2HTR7CLK4CDK7AURKA
SCHEMBL802508 0.67 PDE4A (0.43) CYP1A2CYP3A4CYP2D6TSHRCLK4
SCHEMBL16446756 0.65 CYP1A2 (0.58) CYP1A2HTR7HTR1ACYP3A4CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 — — US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 — — US disclosed
US-7390815-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-06-24 — — 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 (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-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, CDK3, GSK3A CYP1A2 1818/4885HTR7 3015/4885HTR1A 3777/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 CYP1A2 3042/4885HTR7 2339/4885HTR1A 3157/4885

“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.