SCHEMBL645633

SCHEMBL645633

COc1ccc(OC)c2c1cc(C(=O)O)n2CC(C)=O

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.55
CCR2 P41597 2/20 0.44
PPARG P37231 1/20 0.43
FDPS P14324 1/20 0.40
KDM4E B2RXH2 5/20 0.39
HPGD P15428 3/20 0.39
ALDH1A1 P00352 2/20 0.38
HSD17B10 Q99714 2/20 0.38
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
CA4 P22748 1/20 0.38
CA6 P23280 1/20 0.38
CA7 P43166 1/20 0.38
TPMT P51580 1/20 0.38
CA9 Q16790 1/20 0.38
CA14 Q9ULX7 1/20 0.38
TSHR P16473 2/20 0.37
MEN1 O00255 1/20 0.37
ATM Q13315 1/20 0.37

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
SCHEMBL644451 0.77 KMT2A (0.55) KMT2ACCR2PPARGKDM4EHPGD
SCHEMBL26036832 0.73 KMT2A (0.43) KMT2ACCR2PPARGKDM4EHPGD
SCHEMBL23809532 0.71 KMT2A (0.43) KMT2ACCR2PPARGKDM4EHPGD
SCHEMBL26581211 0.71 HPGD (0.51) KMT2AKDM4EHPGDALDH1A1HSD17B10
SCHEMBL23809386 0.70 PPARG (0.41) KMT2ACCR2PPARGKDM4EHPGD
SCHEMBL26581299 0.70 KDM4E (0.48) KMT2ACCR2KDM4EHPGDALDH1A1
SCHEMBL26581463 0.70 KMT2A (0.43) KMT2ACCR2PPARGKDM4EHPGD
SCHEMBL699964 0.69 CCR2 (0.65) KMT2ACCR2KDM4EHPGDALDH1A1
SCHEMBL23809099 0.68 ALDH1A1 (0.47) KMT2ACCR2KDM4EHPGDALDH1A1
SCHEMBL23809122 0.68 KMT2A (0.41) KMT2ACCR2PPARGKDM4EHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120108630-A1 Hedgehog Pathway Antagonists and Methods of Use THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2012-05-03 US disclosed
US-8119640-B2 Hedgehog pathway antagonists methods of use THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2012-02-21 US disclosed
US-20110015201-A1 HEDGEHOG PATHWAY ANTAGONISTS AND METHODS OF USE NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2011-01-20 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 (2 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-20110015201-A1 HEDGEHOG PATHWAY ANTAGONISTS AND METHODS OF USE SHH, GLI1, SMO KMT2A 1244/4885CCR2 4420/4885PPARG 1652/4885
US-20120108630-A1 Hedgehog Pathway Antagonists and Methods of Use SHH, GLI1, SMO KMT2A 1244/4885CCR2 4420/4885PPARG 1652/4885

“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.