SCHEMBL2239702

SCHEMBL2239702

Nc1nccc(-c2c[nH]c3nccc(Cl)c23)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK5 Q00535 14/20 1.00
CDK5R1 Q15078 13/20 1.00
CDK9 P50750 12/20 1.00
CDK2 P24941 12/20 1.00
CCNT1 O60563 11/20 1.00
CCNA2 P20248 10/20 1.00
CCNA1 P78396 9/20 1.00
PDPK1 O15530 3/20 0.59
DYRK1A Q13627 4/20 0.56
GSK3B P49841 6/20 0.53
CDK1 P06493 3/20 0.53
PRKACA P17612 3/20 0.53
CCNB2 O95067 2/20 0.53
CCNB1 P14635 2/20 0.53
PRKACG P22612 2/20 0.53
PRKACB P22694 2/20 0.53
CCNB3 Q8WWL7 2/20 0.53
PRKCG P05129 2/20 0.53
MAPK8 P45983 2/20 0.53
CSNK1A1 P48729 2/20 0.53

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
SCHEMBL2994106 0.85 CDK5 (0.74) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL2996613 0.82 CCNT1 (0.70) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL2991181 0.82 CDK5 (0.70) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL20758175 0.82 CDK2 (0.70) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL2997123 0.82 CDK5 (0.70) CDK5CDK5R1CDK9CDK2CCNT1
Meriolin 2 SCHEMBL2999865 0.82 CDK5 (0.70) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL2999587 0.82 CDK5 (0.70) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL1604182 0.80 CDK9 (0.67) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL28982776 0.80 CDK5 (0.71) CDK5CDK5R1CDK9CDK2CCNT1
SCHEMBL1840300 0.80 CDK9 (0.67) CDK5CDK5R1CDK9CDK2CCNT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2125803-B1 PYRROLO[2,3-B]PYRIDINE COMPOUNDS, AZAINDOLE COMPOUNDS USED FOR SYNTHESIZING SAID PYRROLO[2,3-B]PYRIDINE COMPOUNDS, METHODS FOR THE PRODUCTION THEREOF, AND USES THEREOF CENTRE NAT RECH SCIENT (FR) 2013-04-10 EP disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
CN-102143746-A CDK modulators EXELIXIS INC 2011-08-03 CN disclosed
US-20100184790-A1 PYRROLO[2,3-B]PYRIDINE COMPOUNDS, AZAINDOLE COMPOUNDS USED FOR SYNTHESIZING SAID PYRROLO[2,3-B]PYRIDINE COMPOUNDS, METHODS FOR THE PRODUCTION THEREOF, AND USES THEREOF CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2010-07-22 US disclosed
WO-2010003133-A2 CDK MODULATORS EXELIXIS INC. (US) 2010-01-07 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 (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-20100184790-A1 PYRROLO[2,3-B]PYRIDINE COMPOUNDS, AZAINDOLE COMPOUNDS USED FOR SYNTHESIZING SAID PYRROLO[2,3-B]PYRIDINE COMPOUNDS, METHODS FOR THE PRODUCTION THEREOF, AND USES THEREOF BAD, PPOX, CASP3 CDK5 15/4885CDK5R1 64/4885CDK9 527/4885
US-20110201599-A1 CDK Modulators CDK3, CDK1, CDKL1 CDK5 24/4885CDK5R1 41/4885CDK9 6/4885

“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.