SCHEMBL17628596

SCHEMBL17628596

CC[C@H](CO)Nc1nc(NCCc2ccccc2)c2ncn(C(C)C)c2n1

nearest known ligand 0.89

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNK O75909 9/20 0.89
CDK12 Q9NYV4 9/20 0.89
CDK1 P06493 12/20 0.82
CDK2 P24941 8/20 0.82
CDK5 Q00535 7/20 0.82
CCNE1 P24864 7/20 0.82
CCNB1 P14635 7/20 0.82
CDK7 P50613 6/20 0.82
CDK9 P50750 4/20 0.82
CCNB2 O95067 4/20 0.82
CDK4 P11802 4/20 0.82
CCND1 P24385 4/20 0.82
MAPK1 P28482 4/20 0.82
CCNH P51946 4/20 0.82
CCNB3 Q8WWL7 4/20 0.82
CSNK1D P48730 2/20 0.82
CLK2 P49760 2/20 0.82
CSNK1G2 P78368 2/20 0.82
DYRK1A Q13627 2/20 0.82
CLK4 Q9HAZ1 2/20 0.82

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
SCHEMBL17628600 1.00 CCNK (0.89) CCNKCDK12CDK1CDK2CDK5
Seliciclib SCHEMBL94728 0.90 CDK1 (1.00) CCNKCDK12CDK1CDK2CDK5
(S)-Roscovitine SCHEMBL29415376 0.90 CDK1 (1.00) CCNKCDK12CDK1CDK2CDK5
(Rs)-Roscovitine SCHEMBL172593 0.90 CDK1 (1.00) CCNKCDK12CDK1CDK2CDK5
(S)-Roscovitine SCHEMBL2907488 0.90 CDK1 (1.00) CCNKCDK12CDK1CDK2CDK5
(Rs)-Roscovitine SCHEMBL15163619 0.90 CDK1 (1.00) CCNKCDK12CDK1CDK2CDK5
SCHEMBL17628638 0.88 CDK2 (0.81) CCNKCDK12CDK1CDK2CDK5
SCHEMBL17628641 0.88 CDK2 (0.81) CCNKCDK12CDK1CDK2CDK5
SCHEMBL19112199 0.87 CCNK (0.74) CCNKCDK12CDK1CDK2CDK5
SCHEMBL17628577 0.86 CDK2 (0.82) CCNKCDK12CDK1CDK2CDK5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10752629-B2 Calcium channel agonists University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2020-08-25 US disclosed
US-10752629-B2 Calcium channel agonists University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2020-08-25 US disclosed
US-20190084984-A1 CALCIUM CHANNEL AGONISTS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2019-03-21 US disclosed
US-20190084984-A1 CALCIUM CHANNEL AGONISTS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2019-03-21 US disclosed
US-10174031-B2 Calcium channel agonists University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2019-01-08 US disclosed
US-10174031-B2 Calcium channel agonists University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2019-01-08 US disclosed
US-20180009810-A1 CALCIUM CHANNEL AGONISTS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2018-01-11 US disclosed
US-20180009810-A1 CALCIUM CHANNEL AGONISTS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2018-01-11 US disclosed
US-9796714-B2 Calcium channel agonists University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2017-10-24 US disclosed
US-9796714-B2 Calcium channel agonists University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2017-10-24 US disclosed
US-9796714-B2 Calcium channel agonists University of Pittsburgh—of the Commonwealth System of Higher Education (US) 2017-10-24 US disclosed
US-20160090387-A1 CALCIUM CHANNEL AGONISTS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2016-03-31 US disclosed
US-20160090387-A1 CALCIUM CHANNEL AGONISTS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2016-03-31 US disclosed
US-20160090387-A1 CALCIUM CHANNEL AGONISTS UNIVERSITY OF PITTSBURGH - OF THE COMMONWEALTH SYSTEM OF HIGHER EDUCATION (US) 2016-03-31 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 (5 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-20180009810-A1 CALCIUM CHANNEL AGONISTS CACNA1E, CACNA1C, CACNA1S CCNK 3760/4885CDK12 4031/4885CDK1 2530/4885
US-20190084984-A1 CALCIUM CHANNEL AGONISTS CACNA1E, CACNA1C, CACNA1S CCNK 3760/4885CDK12 4031/4885CDK1 2530/4885
US-20160090387-A1 CALCIUM CHANNEL AGONISTS CACNA1E, CACNA1C, CACNA1S CCNK 3760/4885CDK12 4031/4885CDK1 2530/4885
US-10174031-B2 Calcium channel agonists CACNA1E, CACNA1C, CACNA1S CCNK 3760/4885CDK12 4031/4885CDK1 2530/4885
US-10752629-B2 Calcium channel agonists CACNA1E, CACNA1C, CACNA1S CCNK 3760/4885CDK12 4031/4885CDK1 2530/4885

“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.