SCHEMBL1121063

SCHEMBL1121063

O=C(NC(CC#Cc1ccc(Nc2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.[NaH]

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 17/20 0.54
ITGA5 P08648 8/20 0.54
ITGA4 P13612 11/20 0.46
PIN1 Q13526 1/20 0.43
ITGAV P06756 3/20 0.42
ITGB8 P26012 2/20 0.42
ITGB3 P05106 2/20 0.42
ITGA2 P17301 1/20 0.42
ITGB7 P26010 1/20 0.42
JAK2 O60674 1/20 0.42
TYK2 P29597 1/20 0.42
ITGB5 P18084 1/20 0.41
ITGB2 P05107 1/20 0.40
ICAM1 P05362 1/20 0.40
ITGAL P20701 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
SCHEMBL12873534 0.99 ITGB1 (0.54) ITGB1ITGA5ITGA4PIN1ITGAV
SCHEMBL1121069 0.89 ITGB1 (0.47) ITGB1ITGA5ITGA4ITGAVITGB8
SCHEMBL1121125 0.88 ITGB1 (0.46) ITGB1ITGA5ITGA4ITGAVITGB8
SCHEMBL1121309 0.83 ITGB1 (0.53) ITGB1ITGA5ITGA4PIN1ITGAV
SCHEMBL14394414 0.83 ITGB1 (0.43) ITGB1ITGA5ITGA4ITGA2ITGB7
SCHEMBL2712833 0.82 ITGB1 (0.54) ITGB1ITGA5ITGA4PIN1ITGAV
SCHEMBL1121311 0.73 ITGB1 (0.46) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL1121030 0.73 ITGB1 (0.46) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL12889026 0.72 ITGB1 (0.53) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL1121230 0.71 ITGB2 (0.54) ITGB1ITGA5ITGA4ITGAVITGA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9162988-B2 Therapeutic or prophylactic agent for allergic dermatitis TORAY INDUSTRIES, INC. (JP) 2015-10-20 US disclosed
US-20130150390-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR ALLERGIC DERMATITIS TORAY INDUSTRIES, INC. (JP) 2013-06-13 US disclosed
EP-1840121-B1 GLYCINE DERIVATIVE AND USE THEREOF TORAY INDUSTRIES (JP) 2012-08-29 EP disclosed
EP-2039687-B1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR MULTIPLE SCLEROSIS TORAY INDUSTRIES (JP) 2012-05-02 EP disclosed
EP-2042171-B1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR ALLERGIC DERMATITIS TORAY INDUSTRIES (JP) 2011-05-11 EP disclosed
US-7893046-B2 agent comprises as an effective ingredient a glycine derivative or a pharmaceutically acceptable salt thereof, for example [(E)-2-(2,6-dichlorobenzamido)-5-[4-(isopropyl-pyrimidin-2-ylamino)phenyl]pent-4-enoic acid] TORAY INDUSTRIES, INC. (JP) 2011-02-22 US disclosed
EP-2033637-B1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR LEUKEMIA TORAY INDUSTRIES (JP) 2011-02-09 EP disclosed
US-7879837-B2 administering glycine derivatives such as (E)-2-(2,6-dichlorobenzamido)-5-[4-(isopropyl-pyrimidin-2-ylamino)phenyl]pent-4-enoic acid, used for the treatment of nervous system disorders TORAY INDUSTRIES, INC. (JP) 2011-02-01 US disclosed
US-20090275599-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR MULTIPLE SCLEROSIS TORAY INDUSTRIES, INC. (JP) 2009-11-05 US disclosed
US-20090253724-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR LEUKEMIA TORAY INDUSTRIES, INC. (JP) 2009-10-08 US disclosed
US-7566724-B2 Glycine derivative and use thereof TORAY INDUSTRIES, INC. (JP) 2009-07-28 US disclosed
US-20090093508-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR ALLERGIC DERMATITIS TORAY INDUSTRIES, INC. (JP) 2009-04-09 US disclosed
EP-2042171-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR ALLERGIC DERMATITIS Toray Industries, Inc. (JP) 2009-04-01 EP disclosed
EP-2039687-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR MULTIPLE SCLEROSIS Toray Industries, Inc. (JP) 2009-03-25 EP disclosed
EP-2033637-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR LEUKEMIA Toray Industries, Inc. (JP) 2009-03-11 EP disclosed
US-20080085910-A1 Glycine Derivative and Use Thereof TORAY INDUSTRIES, INC. (JP) 2008-04-10 US disclosed
EP-1840121-A1 GLYCINE DERIVATIVE AND USE THEREOF TORAY INDUSTRIES, INC. (JP) 2007-10-03 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 (5 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-20090093508-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR ALLERGIC DERMATITIS HRH2, TSLP, ENPEP ITGB1 3125/4885ITGA5 1624/4885ITGA4 2801/4885
US-20130150390-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR ALLERGIC DERMATITIS HRH2, TSLP, ENPEP ITGB1 3125/4885ITGA5 1624/4885ITGA4 2801/4885
US-20080085910-A1 Glycine Derivative and Use Thereof GNMT, SI, SLC7A11 ITGB1 3151/4885ITGA5 4645/4885ITGA4 4153/4885
US-20090275599-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR MULTIPLE SCLEROSIS PMP22, MGMT, ENPEP ITGB1 3751/4885ITGA5 3094/4885ITGA4 4005/4885
US-20090253724-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR LEUKEMIA MCL1, ENPEP, SLC7A1 ITGB1 3585/4885ITGA5 1685/4885ITGA4 3648/4885

“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.