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Sugi Predict / Compounds / SCHEMBL6956384

SCHEMBL6956384

SCHEMBL6956384

Cn1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)N(COC(=O)CCC(=O)OCN3C(=O)C(c4cn(C)c5ccccc45)=C(c4cn(C)c5cc([N+](=O)[O-])ccc45)C3=O)C2=O)c2ccccc21

nearest known ligand 0.61

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CCNT1 O60563 4/20 0.46
▸ CDK9 P50750 4/20 0.46
▸ CDK2 P24941 4/20 0.43
▸ CCNA2 P20248 2/20 0.43
▸ CCNE2 O96020 1/20 0.39
▸ CDK4 P11802 1/20 0.39
▸ CCND1 P24385 1/20 0.39
▸ CCNE1 P24864 1/20 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
SCHEMBL7164524 0.96 CCNT1 (0.47) CCNT1CDK9CDK2CCNA2
SCHEMBL6946616 0.92 CCNT1 (0.45) CCNT1CDK9CDK2CCNA2
SCHEMBL7500940 0.91 CCNT1 (0.46) CCNT1CDK9CDK2CCNA2
SCHEMBL6947835 0.89 CCNT1 (0.44) CCNT1CDK9CDK2CCNA2
SCHEMBL7508601 0.88 CCNT1 (0.47) CCNT1CDK9CDK2CCNA2
SCHEMBL6956508 0.88 CCNT1 (0.42) CCNT1CDK9CDK2CCNA2
SCHEMBL6955491 0.88 CCNT1 (0.42) CCNT1CDK9CDK2CCNA2
SCHEMBL6954175 0.87 CCNT1 (0.43) CCNT1CDK9CDK2CCNA2
SCHEMBL6954265 0.87 CDK9 (0.39) CCNT1CDK9CDK2CCNA2
SCHEMBL6950505 0.87 CCNT1 (0.42) CCNT1CDK9CDK2CCNA2

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
EP-1224181-B1 SUBSTITUTED PYRROLES AS ANTIPROLIFERATIVE AGENTS FOR THE TREATMENT OF CANCER HOFFMANN LA ROCHE (CH) 2003-12-03 — — EP disclosed
EP-1224181-A1 SUBSTITUTED PYRROLES AS ANTIPROLIFERATIVE AGENTS FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2002-07-24 — — EP disclosed
WO-2001027106-A1 SUBSTITUTED PYRROLES AS ANTIPROLIFERATIVE AGENTS FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2001-04-19 — — WO disclosed