SCHEMBL4829529

SCHEMBL4829529

COC(=O)[C@H](Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1O

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 5/20 0.53
NOS3 P29474 2/20 0.51
NOS1 P29475 2/20 0.51
NOS2 P35228 2/20 0.51
KIFC1 Q9BW19 1/20 0.48
KDR P35968 1/20 0.47
HDAC1 Q13547 5/20 0.45
HDAC6 Q9UBN7 5/20 0.45
LNPEP Q9UIQ6 1/20 0.45
MDM4 O15151 1/20 0.45
MDM2 Q00987 1/20 0.45
LCK P06239 1/20 0.45
TACR3 P29371 1/20 0.44
ELANE P08246 2/20 0.44

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
SCHEMBL4829527 1.00 CDK2 (0.53) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL5926411 0.97 CDK2 (0.55) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL13986710 0.96 CDK2 (0.52) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL5927077 0.96 CDK2 (0.52) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL4831769 0.95 CDK2 (0.60) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL5927451 0.95 CDK2 (0.60) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL4831840 0.95 CDK2 (0.49) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL4829727 0.95 CDK2 (0.49) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL4831774 0.95 CDK2 (0.60) CDK2NOS3NOS1NOS2KIFC1
SCHEMBL4831455 0.93 CDK2 (0.62) CDK2KIFC1MDM4MDM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050059713-A1 Aryl and heteroaryl compounds, compositions, and methods of use VTVX HOLDINGS I LLC 2005-03-17 US claimed
US-7459472-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2008-12-02 US disclosed
US-7459472-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2008-12-02 US disclosed
US-7459472-B2 Aryl and heteroaryl compounds, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2008-12-02 US disclosed
US-20060276518-A1 Aryl and heteroaryl compounds and methods to modulate coagulation TRANSTECH PHARMA, INC. 2006-12-07 US disclosed
US-7122580-B2 Aryl and heteroaryl compounds and methods to modulate coagulation TRANSTECH PHARMA, INC. (US) 2006-10-17 US disclosed
US-20050059713-A1 Aryl and heteroaryl compounds, compositions, and methods of use VTVX HOLDINGS I LLC 2005-03-17 US disclosed
US-20040110832-A1 management, treatment and/or control of diseases caused in intrinsic clotting pathway utilizing factor IX such as stroke, myocardial infarction, aneurysm surgery, and deep vein thrombosis associated with surgical procedures etc TRANSTECH PHARMA, LLC 2004-06-10 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 (3 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-20040110832-A1 management, treatment and/or control of diseases caused in intrinsic clotting pathway utilizing factor IX such as stroke, myocardial infarction, aneurysm surgery, and deep vein thrombosis associated with surgical procedures etc TFPI, F9, TFPI2 CDK2 2502/4885NOS3 2627/4885NOS1 4030/4885
US-20060276518-A1 Aryl and heteroaryl compounds and methods to modulate coagulation TFPI, F9, F2 CDK2 1006/4885NOS3 3245/4885NOS1 4600/4885
US-20050059713-A1 Aryl and heteroaryl compounds, compositions, and methods of use CYP2F1, CYP3A43, PNPO CDK2 456/4885NOS3 4004/4885NOS1 4529/4885

“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.