SCHEMBL4265871

SCHEMBL4265871

CC(CNCCCn1nc2c(c1C(=O)OC(=O)C(F)(F)F)CCc1cnccc1-2)c1ccccc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 1/20 0.35
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2D6 P10635 1/20 0.33
ALDH1A1 P00352 1/20 0.32
HPGD P15428 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
ROCK2 O75116 4/20 0.32
CDK2 P24941 2/20 0.31
PDPK1 O15530 1/20 0.31
LMNA P02545 1/20 0.31
MAPT P10636 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
DGAT2 Q96PD7 1/20 0.30
CDK4 P11802 1/20 0.30
CCNA2 P20248 1/20 0.30
CCND3 P30281 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
SCHEMBL4259059 0.93
SCHEMBL1658118 0.90 EPHX2 (0.32) HPGDROCK2CDK2PDPK1LMNA
Trifluoroacetic Acid SCHEMBL4265861 0.89 CYP1A2 (0.37) TAAR1CYP1A2CYP3A4CYP2D6ALDH1A1
SCHEMBL4264032 0.89 ALDH1A1 (0.30) ALDH1A1
SCHEMBL4257728 0.88 HPGD (0.30) CYP1A2CYP3A4ALDH1A1HPGDSMN1; SMN2
SCHEMBL4263963 0.87 CDK2 (0.36) ALDH1A1HPGDROCK2CDK2PDPK1
SCHEMBL4263121 0.86 ROCK2 (0.37) ROCK2CDK2PDPK1CCNA2CCNA1
SCHEMBL1656609 0.86 CDK2 (0.35) CYP1A2CYP2D6ROCK2CDK2PDPK1
SCHEMBL1655452 0.86 NAMPT (0.39) ROCK2CDK2PDPK1CCNA2CCNA1
SCHEMBL6793563 0.85

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-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
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
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 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-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 TAAR1 4521/4885CYP1A2 4250/4885CYP3A4 4828/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 TAAR1 3783/4885CYP1A2 1087/4885CYP3A4 2152/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 TAAR1 4521/4885CYP1A2 4250/4885CYP3A4 4828/4885

“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.