SCHEMBL1655178

SCHEMBL1655178

COc1ccc(NC(=O)NCCCn2nc3c(c2C(=O)O)CCc2cnccc2-3)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 3/20 0.47
ROCK2 O75116 3/20 0.46
POLB P06746 2/20 0.43
HSD17B10 Q99714 2/20 0.43
ALDH1A1 P00352 4/20 0.43
KDM4E B2RXH2 2/20 0.43
TSHR P16473 2/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
MAPT P10636 2/20 0.41
TP53 P04637 1/20 0.41
MAPK1 P28482 2/20 0.40
NAMPT P43490 2/20 0.40
CASR P41180 1/20 0.38
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
GAA P10253 1/20 0.38
QPCT Q16769 1/20 0.38

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
SCHEMBL1655472 0.91 SMN1; SMN2 (0.43) SMN1; SMN2ROCK2HSD17B10TSHRMAPT
Trifluoroacetic Acid SCHEMBL6792057 0.83 ROCK2 (0.40) SMN1; SMN2ROCK2POLBHSD17B10ALDH1A1
SCHEMBL6794493 0.81 CDK2 (0.36) ROCK2TSHRNAMPT
SCHEMBL6799558 0.81 CCR3 (0.46) ROCK2
Hydrochloric Acid SCHEMBL4263501 0.81 CYP3A4 (0.34) SMN1; SMN2ROCK2CYP1A2CYP2D6MAPK1
SCHEMBL6792362 0.80 FES (0.42) SMN1; SMN2ROCK2NAMPT
Trifluoroacetic Acid SCHEMBL1655962 0.80 ROCK2 (0.40) SMN1; SMN2ROCK2ALDH1A1
SCHEMBL6795012 0.80 KDM4E (0.40) SMN1; SMN2POLBHSD17B10ALDH1A1KDM4E
Trifluoroacetic Acid SCHEMBL6792947 0.80 CYP1A2 (0.38) POLBCYP1A2CYP2C9CYP2C19MAPK1
SCHEMBL6793287 0.80 ROCK2 (0.36) ROCK2NAMPT

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 9 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
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

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 SMN1; SMN2 1594/4885ROCK2 538/4885POLB 271/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 SMN1; SMN2 2369/4885ROCK2 571/4885POLB 1295/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 SMN1; SMN2 4333/4885ROCK2 317/4885POLB 2849/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 SMN1; SMN2 2369/4885ROCK2 571/4885POLB 1295/4885

“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.