SCHEMBL2391525

SCHEMBL2391525

CCc1ccc(CNC(=O)CC#N)c(F)c1

nearest known ligand 0.49

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
MCL1 Q07820 3/20 0.49
BDKRB1 P46663 2/20 0.40
P2RX7 Q99572 5/20 0.39
LMNA P02545 1/20 0.38
MAPK1 P28482 1/20 0.38
NLRP1 Q9C000 1/20 0.38
ERCC1 P07992 1/20 0.37
ERCC4 Q92889 1/20 0.37
EPHX2 P34913 1/20 0.37
NR1H4 Q96RI1 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
SCHEMBL2266096 0.83 P2RX7 (0.50) MCL1P2RX7ERCC1ERCC4
SCHEMBL22803045 0.81 ERCC1 (0.53) MCL1P2RX7ERCC1ERCC4
SCHEMBL2268566 0.79 MCL1 (0.70) MCL1LMNA
SCHEMBL2262960 0.79 MCL1 (0.59) MCL1P2RX7LMNA
SCHEMBL2263310 0.79 MCL1 (0.51) MCL1P2RX7
SCHEMBL12261238 0.78 BDKRB1 (0.40) BDKRB1P2RX7LMNAMAPK1NLRP1
SCHEMBL2264466 0.78 MCL1 (0.50) MCL1P2RX7LMNAERCC1ERCC4
SCHEMBL2266698 0.77 MCL1 (0.61) MCL1LMNAMAPK1
SCHEMBL22803046 0.76 MCL1 (0.47) MCL1P2RX7ERCC1ERCC4
SCHEMBL22803036 0.75 MCL1 (0.58) MCL1LMNA

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-8013001-B2 Modulators of LXR EXELIXIS, INC. (US) 2011-09-06 US disclosed
US-8013001-B2 Modulators of LXR EXELIXIS, INC. (US) 2011-09-06 US disclosed
US-20100056582-A1 Modulators of LXR X-CEPTOR THERAPEUTICS, INC. (US) 2010-03-04 US disclosed
US-20100056582-A1 Modulators of LXR X-CEPTOR THERAPEUTICS, INC. (US) 2010-03-04 US disclosed
US-7482366-B2 Modulators of LXR X-CEPTOR THERAPEUTICS, INC. (US) 2009-01-27 US disclosed
US-7482366-B2 Modulators of LXR X-CEPTOR THERAPEUTICS, INC. (US) 2009-01-27 US disclosed
US-20080119488-A1 Modulators Of Nuclear Receptors EXELIXIS, INC. (US) 2008-05-22 US disclosed
EP-1773337-A2 MODULATORS OF NUCLEAR RECEPTORS Exelixis, Inc. (US) 2007-04-18 EP disclosed
WO-2006025979-A9 MODULATORS OF NUCLEAR RECEPTORS EXELIXIS INC (US) 2006-04-20 WO disclosed
WO-2006025979-A2 MODULATORS OF NUCLEAR RECEPTORS EXELIXIS, INC. (US) 2006-03-09 WO disclosed
US-20050080111-A1 Modulators of LXR X-CEPTOR THERAPEUTICS, INC. (US) 2005-04-14 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-20080119488-A1 Modulators Of Nuclear Receptors NR1H2, NR0B1, NR1H3 MCL1 3585/4885BDKRB1 214/4885P2RX7 977/4885
US-20050080111-A1 Modulators of LXR NR1H2, NR1H3, NR1H4 MCL1 1790/4885BDKRB1 74/4885P2RX7 1483/4885
US-20100056582-A1 Modulators of LXR NR1H2, NR1H3, NR1H4 MCL1 1790/4885BDKRB1 74/4885P2RX7 1483/4885

“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.