SCHEMBL686987

SCHEMBL686987

CCOc1cccc(Cl)c1C#N

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MRGPRX4 Q96LA9 1/20 0.51
NPC1 O15118 1/20 0.48
RAB9A P51151 1/20 0.48
L3MBTL1 Q9Y468 4/20 0.47
CASR P41180 9/20 0.44
ADRB2 P07550 3/20 0.43
CYP2D6 P10635 3/20 0.43
SLC6A2 P23975 3/20 0.43
SLC6A4 P31645 3/20 0.43
SLC6A3 Q01959 3/20 0.43
KCNH2 Q12809 3/20 0.43
HSD11B1 P28845 1/20 0.42
GAA P10253 1/20 0.41
TLR8 Q9NR97 1/20 0.41
ALDH1A1 P00352 3/20 0.41
KDM4E B2RXH2 1/20 0.40

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
SCHEMBL27659859 0.85 CASR (0.53) MRGPRX4NPC1RAB9AL3MBTL1CASR
SCHEMBL8564808 0.80 AR (0.43) NPC1RAB9AGAAALDH1A1KDM4E
SCHEMBL13485291 0.80 NPC1 (0.60) NPC1RAB9AGAAALDH1A1KDM4E
SCHEMBL16951877 0.80 CYP1A2 (0.43) NPC1RAB9AL3MBTL1GAAALDH1A1
SCHEMBL5007730 0.79 NPC1 (0.55) MRGPRX4NPC1RAB9AL3MBTL1CASR
SCHEMBL8387204 0.79 MRGPRX4 (0.49) MRGPRX4NPC1RAB9AL3MBTL1CASR
SCHEMBL11508991 0.79 TLR8 (0.52) MRGPRX4NPC1RAB9AL3MBTL1CASR
SCHEMBL23087507 0.79 PDE3A (0.43) NPC1RAB9AL3MBTL1GAATLR8
SCHEMBL5102958 0.79 L3MBTL1 (0.50) NPC1RAB9AL3MBTL1CYP2D6ALDH1A1
SCHEMBL2416172 0.79 ALDH1A1 (0.58) NPC1RAB9AL3MBTL1GAAALDH1A1

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
EP-1203766-B1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS INC (US) 2012-02-29 EP disclosed
US-7812038-B2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS, INC. (US) 2010-10-12 US disclosed
US-7812038-B2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS, INC. (US) 2010-10-12 US disclosed
US-7812038-B2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS, INC. (US) 2010-10-12 US disclosed
US-7666869-B2 to provide an aliphatic nitrogen-containing 5-membered ring compound represented by the formula [I]:** Image-1wherein symbols in the formula have the following meanings;A: CH2 or S , antidiabetic agents MITSUBISHI TANABE PHARMA CORP. (JP) 2010-02-23 US disclosed
US-20080153821-A1 Nitrogen-containing 5-membered ring compound TANABE SEIYAKU CO., LTD. 2008-06-26 US disclosed
US-7332487-B2 Nitrogen-containing 5-membered ring compound TANABE SEIYAKU CO., LTD. (JP) 2008-02-19 US disclosed
US-20060276476-A1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors BIEDIGER RONALD J 2006-12-07 US disclosed
US-6972296-B2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS INC. (US) 2005-12-06 US disclosed
US-20040063955-A1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors ENCYSIVE PHARMACEUTICALS INC. 2004-04-01 US disclosed
EP-1203766-A2 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors TEXAS BIOTECHNOLOGY CORPORATION (US) 2002-05-08 EP 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-20060276476-A1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors VCAM1, ICAM1, ITGA1 MRGPRX4 2724/4885NPC1 1929/4885RAB9A 2399/4885
US-20040063955-A1 Carboxylic acid derivatives that inhibit the binding of integrins to their receptors VCAM1, ICAM1, FN1 MRGPRX4 3006/4885NPC1 1856/4885RAB9A 3196/4885
US-20080153821-A1 Nitrogen-containing 5-membered ring compound ALK, SCO2, NPR1 MRGPRX4 3306/4885NPC1 1741/4885RAB9A 4247/4885

“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.