SCHEMBL1658816

SCHEMBL1658816

O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCc1ccco1)-c1ccncc1CC2

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 2/20 0.36
ALDH1A1 P00352 4/20 0.35
KDM4E B2RXH2 2/20 0.35
HSD17B10 Q99714 2/20 0.35
USP2 O75604 1/20 0.35
MAPT P10636 1/20 0.35
HPGD P15428 1/20 0.35
TSHR P16473 1/20 0.35
RXFP1 Q9HBX9 1/20 0.35
KDM6B O15054 1/20 0.32
KDM4A O75164 1/20 0.32
KDM5C P41229 1/20 0.32
KDM4D Q6B0I6 1/20 0.32
KDM4C Q9H3R0 1/20 0.32
MAPK1 P28482 2/20 0.32
RAB9A P51151 2/20 0.32
NPC1 O15118 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
CHRM2 P08172 1/20 0.31
TDP1 Q9NUW8 2/20 0.31

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 SCHEMBL1658814 0.89 ROCK2 (0.37) ROCK2ALDH1A1KDM4EHSD17B10USP2
Hydrochloric Acid SCHEMBL6795135 0.88 ALDH1A1 (0.33) ROCK2ALDH1A1KDM4EHSD17B10USP2
SCHEMBL4263963 0.88 CDK2 (0.36) ROCK2ALDH1A1KDM4EHPGDRXFP1
SCHEMBL6794266 0.87 KMT2A (0.41) ROCK2ALDH1A1KDM4ETSHRSMN1; SMN2
SCHEMBL1658076 0.87 ROCK2 (0.36) ROCK2KDM4EKDM4CSMN1; SMN2KMT2A
SCHEMBL6793563 0.86
SCHEMBL4263856 0.86 ROCK2 (0.36) ROCK2ALDH1A1MAPTSMN1; SMN2KMT2A
SCHEMBL6793100 0.85
SCHEMBL1656586 0.85 ROCK2 (0.34) ROCK2LMNA
SCHEMBL4256088 0.85 HSP90AA1 (0.30) TSHR

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 10 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
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 (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 ROCK2 538/4885ALDH1A1 1762/4885KDM4E 3928/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 ROCK2 571/4885ALDH1A1 3467/4885KDM4E 4005/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 ROCK2 317/4885ALDH1A1 4449/4885KDM4E 2167/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 ROCK2 571/4885ALDH1A1 3467/4885KDM4E 4005/4885

“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.