SCHEMBL1121069

SCHEMBL1121069

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

nearest known ligand 0.47

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 14/20 0.47
ITGA5 P08648 6/20 0.47
JAK2 O60674 2/20 0.41
TYK2 P29597 2/20 0.41
ITGA4 P13612 9/20 0.40
TAS1R3 Q7RTX0 1/20 0.37
TAS1R1 Q7RTX1 1/20 0.37
TAS1R2 Q8TE23 1/20 0.37
ITGAV P06756 2/20 0.36
ITGB8 P26012 1/20 0.36
ITGB3 P05106 1/20 0.36
LCK P06239 1/20 0.36
MAPK14 Q16539 1/20 0.36
ITGA2 P17301 1/20 0.36
ITGB7 P26010 1/20 0.36
POLB P06746 1/20 0.35
MMP2 P08253 1/20 0.35
MMP3 P08254 1/20 0.35
MMP13 P45452 1/20 0.35

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 0.90 ITGB1 (0.54) ITGB1ITGA5JAK2TYK2ITGA4
SCHEMBL1121063 0.89 ITGB1 (0.54) ITGB1ITGA5JAK2TYK2ITGA4
SCHEMBL1121125 0.87 ITGB1 (0.46) ITGB1ITGA5JAK2TYK2ITGA4
SCHEMBL1121311 0.83 ITGB1 (0.46) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL14394414 0.82 ITGB1 (0.43) ITGB1ITGA5JAK2TYK2ITGA4
SCHEMBL2712833 0.73 ITGB1 (0.54) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL1121309 0.72 ITGB1 (0.53) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL1121030 0.72 ITGB1 (0.46) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL12889026 0.71 ITGB1 (0.53) ITGB1ITGA5ITGA4ITGAVITGB3
SCHEMBL4073171 0.65 ITGB1 (0.83) ITGB1ITGA5ITGA4ITGAVITGB3

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 1624/4885JAK2 1884/4885
US-20130150390-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR ALLERGIC DERMATITIS HRH2, TSLP, ENPEP ITGB1 3125/4885ITGA5 1624/4885JAK2 1884/4885
US-20080085910-A1 Glycine Derivative and Use Thereof GNMT, SI, SLC7A11 ITGB1 3151/4885ITGA5 4645/4885JAK2 2112/4885
US-20090275599-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR MULTIPLE SCLEROSIS PMP22, MGMT, ENPEP ITGB1 3751/4885ITGA5 3094/4885JAK2 3977/4885
US-20090253724-A1 THERAPEUTIC OR PROPHYLACTIC AGENT FOR LEUKEMIA MCL1, ENPEP, SLC7A1 ITGB1 3585/4885ITGA5 1685/4885JAK2 585/4885

“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.