SCHEMBL1655696

SCHEMBL1655696

O=C(COC(=O)C(F)(F)F)NCCCn1nc2c(c1C(=O)O)CCc1cnccc1-2

nearest known ligand 0.32

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.32
PDPK1 O15530 1/20 0.31
CDK2 P24941 1/20 0.31
NAMPT P43490 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP3A4 P08684 1/20 0.30
CYP2C9 P11712 1/20 0.30
HPGD P15428 1/20 0.30
CYP2C19 P33261 1/20 0.30

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
Trifluoroacetic Acid SCHEMBL1655691 0.87 CDK2 (0.32) PDPK1CDK2NAMPTCYP1A2CYP3A4
Trifluoroacetic Acid SCHEMBL6791540 0.86 CYP1A2 (0.34) KDM4EPDPK1CDK2NAMPTCYP1A2
SCHEMBL6792783 0.85 CDK4 (0.35) KDM4ECDK2NAMPTHPGD
Trifluoroacetic Acid SCHEMBL6795264 0.84 NPC1 (0.39) NAMPTCYP1A2CYP2C9CYP2C19
SCHEMBL1655698 0.83 CYP1A2 (0.30) CYP1A2CYP3A4CYP2C9HPGDCYP2C19
SCHEMBL6791548 0.83 CYP1A2 (0.33) KDM4ENAMPTCYP1A2CYP3A4CYP2C9
Trifluoroacetic Acid SCHEMBL6800586 0.83 NAMPT (0.44) NAMPTCYP1A2CYP3A4CYP2C9HPGD
Trifluoroacetic Acid SCHEMBL6792947 0.82 CYP1A2 (0.38) PDPK1CDK2NAMPTCYP1A2CYP3A4
SCHEMBL6794493 0.82 CDK2 (0.36) PDPK1CDK2NAMPT
Trifluoroacetic Acid SCHEMBL6792057 0.82 ROCK2 (0.40) CDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 US claimed
US-9023787-B2 MAPKAP kinase-2 as a specific target for blocking proliferation of P53-defective MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-05-05 US disclosed
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-02-06 US disclosed
US-8440610-B2 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-05-14 US disclosed
US-20120252737-A1 Methods for Diagnosing and Treating Cancer MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2012-10-04 US disclosed
WO-2011041784-A1 METHODS FOR DIAGNOSING AND TREATING CANCER MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2011-04-07 WO disclosed
US-20090181468-A1 Methods and compositions for treating cellular proliferative diseases YAFFE MICHAEL B 2009-07-16 US disclosed
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-01-08 US disclosed
EP-1824498-A2 METHODS AND COMPOSITIONS FOR TREATING CELLULAR PROLIFERATIVE DISEASES THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2007-08-29 EP disclosed
US-20060115453-A1 Methods and compositions for treating cellular proliferative diseases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-06-01 US disclosed
WO-2006053315-A2 METHODS AND COMPOSITIONS FOR TREATING CELLULAR PROLIFERATIVE DISEASES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2006-05-18 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-20060115453-A1 Methods and compositions for treating cellular proliferative diseases MKI67, TP53, CCNC KDM4E 3928/4885PDPK1 876/4885CDK2 29/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 KDM4E 4005/4885PDPK1 112/4885CDK2 77/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 KDM4E 2167/4885PDPK1 87/4885CDK2 29/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 KDM4E 4005/4885PDPK1 112/4885CDK2 77/4885

“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.