SCHEMBL1646652

SCHEMBL1646652

O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)C(F)(F)F

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TP53 P04637 3/20 0.44
▸ HPSE Q9Y251 2/20 0.44
▸ MAPT P10636 2/20 0.44
▸ JAK2 O60674 1/20 0.44
▸ HTT P42858 1/20 0.44
▸ KLK7 P49862 1/20 0.44
▸ KDM4E B2RXH2 5/20 0.43
▸ ALDH1A1 P00352 4/20 0.43
▸ NPC1 O15118 2/20 0.43
▸ PKM P14618 2/20 0.43
▸ RAB9A P51151 2/20 0.43
▸ SMN1; SMN2 Q16637 2/20 0.43
▸ HPGD P15428 2/20 0.43
▸ LMNA P02545 1/20 0.43
▸ NFKB1 P19838 1/20 0.43
▸ NFKB2 Q00653 1/20 0.43
▸ RELA Q04206 1/20 0.43
▸ AURKA O14965 2/20 0.42
▸ CDK1 P06493 2/20 0.42
▸ CCNB1 P14635 2/20 0.42

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
SCHEMBL12659574 0.88 KDM4E (0.57) TP53HPSEMAPTKDM4EALDH1A1
SCHEMBL15660258 0.84 KDM4E (0.45) TP53HPSEMAPTKDM4EALDH1A1
SCHEMBL1646700 0.84 AURKA (0.59) TP53HPSEHTTKDM4EALDH1A1
SCHEMBL1646052 0.82 CDK1 (0.61) HPSEMAPTKDM4EALDH1A1NPC1
SCHEMBL1645085 0.81 HPSE (0.45) TP53HPSEKDM4EALDH1A1NPC1
SCHEMBL15660254 0.81 KDM4E (0.49) TP53HPSEMAPTHTTKDM4E
SCHEMBL8302953 0.81 FOXO1 (0.48) TP53MAPTHTTKDM4EALDH1A1
SCHEMBL15661917 0.81 KDM4E (0.42) TP53HPSEMAPTKDM4EALDH1A1
SCHEMBL1646494 0.81 MAPT (0.60) TP53HPSEMAPTHTTKDM4E
SCHEMBL8302946 0.81 NPC1 (0.60) TP53MAPTHTTKDM4EALDH1A1

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 30 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020150545-A1 PYRAZOLE DERIVATIVES AS MODULATORS OF THE WNT/B-CATENIN SIGNALING PATHWAY SAMUMED, LLC (US) 2020-07-23 — — WO disclosed
US-8883790-B2 Pharmaceutical combinations ASTEX THERAPEUTICS LIMITED (GB) 2014-11-11 — — US disclosed
US-8883790-B2 Pharmaceutical combinations ASTEX THERAPEUTICS LIMITED (GB) 2014-11-11 — — US disclosed
EP-2305250-B1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUTICS LTD (GB) 2014-03-26 — — EP disclosed
EP-2305250-B1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUTICS LTD (GB) 2014-03-26 — — EP disclosed
US-20140010892-A1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASE INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2014-01-09 — — US disclosed
US-20140010892-A1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASE INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2014-01-09 — — US disclosed
EP-1648426-B1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS ASTEX THERAPEUTICS LTD (GB) 2014-01-08 — — EP disclosed
US-8435970-B2 Title compound is drug AT-9283, inhibitor of Cyclin Dependent Kinases (CDK kinases), Aurora kinases and Glycogen Synthase Kinase-3 (GSK3) ASTEX THERAPEUTICS LIMITED (GB) 2013-05-07 — — US disclosed
US-8399442-B2 Pharmaceutical compounds ASTEX THERAPEUTICS LIMITED (GB) 2013-03-19 — — US disclosed
US-20100055094-A1 PHARMACEUTICAL COMBINATIONS OF 1-CYCLOPROPYL-3- [3-(5-M0RPHOOLIN-4-YL-METHYL-1H-BENZOIMIDAZOL-2-YL)- LH-1-PYRAZOL-4-YL]- UREA ASTEX THERAPEUTICS LIMITED (GB) 2010-03-04 — — US disclosed
US-20100055094-A1 PHARMACEUTICAL COMBINATIONS OF 1-CYCLOPROPYL-3- [3-(5-M0RPHOOLIN-4-YL-METHYL-1H-BENZOIMIDAZOL-2-YL)- LH-1-PYRAZOL-4-YL]- UREA ASTEX THERAPEUTICS LIMITED (GB) 2010-03-04 — — US disclosed
US-20100004232-A1 Pharmaceutical Compounds ASTEX THERAPEUTICS LIMITED (UK) 2010-01-07 — — US disclosed
US-20100004232-A1 Pharmaceutical Compounds ASTEX THERAPEUTICS LIMITED (UK) 2010-01-07 — — US disclosed
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUCTICS, LIMITED (US) 2007-06-14 — — US disclosed
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUCTICS, LIMITED (US) 2007-06-14 — — US disclosed
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUCTICS, LIMITED (US) 2007-06-14 — — US disclosed
EP-1648426-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS Astex Therapeutics Limited (GB) 2006-04-26 — — EP disclosed
WO-2005002552-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2005-01-13 — — WO disclosed
WO-2005002552-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2005-01-13 — — 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 (4 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-20100004232-A1 Pharmaceutical Compounds ERBB3, ABL1, RET TP53 275/4885HPSE 2936/4885MAPT 2227/4885
US-20140010892-A1 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASE INHIBITORS CDK1, CCNI, CDK2 TP53 408/4885HPSE 4589/4885MAPT 1056/4885
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors CDK1, AURKA, CDK2 TP53 500/4885HPSE 4535/4885MAPT 1807/4885
US-20100055094-A1 PHARMACEUTICAL COMBINATIONS OF 1-CYCLOPROPYL-3- [3-(5-M0RPHOOLIN-4-YL-METHYL-1H-BENZOIMIDAZOL-2-YL)- LH-1-PYRAZOL-4-YL]- UREA LDHA, LDHB, PDK4 TP53 83/4885HPSE 3642/4885MAPT 215/4885

“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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