SCHEMBL181377

SCHEMBL181377

CCC(=O)Oc1c(N)cccc1NC(=O)c1c(Cl)cccc1Cl

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.44
MEN1 O00255 4/20 0.44
CRHBP P24387 1/20 0.44
HTT P42858 1/20 0.44
CRHR2 Q13324 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
HDAC2 Q92769 3/20 0.43
HDAC3 O15379 2/20 0.43
HDAC1 Q13547 2/20 0.43
HDAC8 Q9BY41 1/20 0.43
HDAC6 Q9UBN7 1/20 0.43
POLB P06746 1/20 0.43
JAK1 P23458 4/20 0.43
CDK1 P06493 2/20 0.43
CCNA2 P20248 2/20 0.43
CDK2 P24941 2/20 0.43
MAPT P10636 2/20 0.43
NCOR1 O75376 1/20 0.43
TAS1R3 Q7RTX0 1/20 0.41
TAS1R1 Q7RTX1 1/20 0.41

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
Hydrochloric Acid SCHEMBL28097875 0.99 KMT2A (0.44) KMT2AMEN1CRHBPHTTCRHR2
Hydrochloric Acid SCHEMBL28091776 0.90 KMT2A (0.38) KMT2AMEN1CRHBPHTTCRHR2
SCHEMBL28820764 0.81 HSD17B10 (0.43) HTTSMN1; SMN2HDAC2HDAC3HDAC1
SCHEMBL4819312 0.81 POLB (0.43) KMT2AMEN1CRHBPHTTCRHR2
SCHEMBL7389800 0.81 ACHE (0.43) KMT2ASMN1; SMN2ALDH1A1
SCHEMBL7391494 0.79 ACHE (0.38) KMT2AHTTHDAC2HDAC3HDAC1
SCHEMBL5262422 0.77 L3MBTL1 (0.46) KMT2AMEN1HTTSMN1; SMN2POLB
SCHEMBL15142461 0.77 ITGB1 (0.51)
SCHEMBL29019451 0.76 RXFP1 (0.41) KMT2AHDAC2HDAC3HDAC1HDAC6
SCHEMBL28449499 0.76 PKM (0.45) KMT2AMEN1HTTSMN1; SMN2POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1700850-B1 Phenylalanine derivative AJINOMOTO KK (JP) 2015-07-15 EP disclosed
EP-2803667-A1 Phenylalanine derivatives AJINOMOTO CO., INC. (JP) 2014-11-19 EP disclosed
EP-2615087-A2 Phenylalanine derivatives AJINOMOTO CO., INC. (JP) 2013-07-17 EP disclosed
EP-1916241-B1 CRYSTAL OF PHENYLALANINE DERIVATIVE, PROCESS FOR PRODUCING THE SAME AND USE THEREOF AJINOMOTO KK (JP) 2013-06-12 EP disclosed
US-8309561-B2 N-(2,6-dichlorobenzoyl)-4-[1-methyl-7-(pyrrolidine-1-ylmethyl)-2,4-quinazoline-dione-3-yl]-L-phenylalanine trifluoroacetate; 4 integrin antagonist; antiinflammatory, anticarcinogenic agent, antiallergent; asthma, psoriasis, cardiovascular diseases, arterial sclerosis, restenosis, tumor proliferation AJINOMOTO CO., INC. (JP) 2012-11-13 US disclosed
US-8268844-B2 Crystals of isopropyl ester of N-(2,6-dichlorobenzoyl)-4-[6-(methylamino)methyl-1-methyl-2,4-dioxo-1,4-dihydroquinazoline-3(2H)-yl]-l-phenylalanine hydrochloride, production method thereof and use thereof AJINOMOTO CO., INC. (JP) 2012-09-18 US disclosed
EP-2402326-A1 Crystals of hydrochloride salts of a Phenylalanine Derivative, Production Method Thereof and Use Thereof as alpha4 integrin Inhibitors Ajinomoto Co., Inc. (JP) 2012-01-04 EP disclosed
US-20110009434-A1 CRYSTALS OF ISOPROPYL ESTER OF N-(2,6-DICHLOROBENZOYL)-4-[6-(METHYLAMINO)METHYL -1-METHYL-2,4-DIOXO-1,4-DIHYDROQUINAZOLINE-3(2H)-YL]-L- PHENYLALANINE HYDROCHLORIDE, PRODUCTION METHOD THEREOF AND USE THEREOF AJINOMOTO CO., INC. (JP) 2011-01-13 US disclosed
US-7842700-B2 Crystals of isopropyl ester of N-(2,6-dichlorobenzoyl)-4-[6-(methylamino)methyl-1-methyl-2,4-dioxo-1,4-dihydroquinazoline-3(2H)-yl]-L-phenylalanine hydrochloride, production method thereof and use thereof AJINOMOTO CO., INC. (JP) 2010-11-30 US disclosed
US-20080108637-A1 CRYSTALS OF PHENYLALANINE DERIVATIVES, PRODUCTION METHOD THEREOF AND USE THEREOF AJINOMOTO CO., INC. (JP) 2008-05-08 US disclosed
US-20080108634-A1 NOVEL PHENYLALANINE DERIVATIVES AJINOMOTO CO., INC. (JP) 2008-05-08 US disclosed
EP-1916241-A1 CRYSTAL OF PHENYLALANINE DERIVATIVE, PROCESS FOR PRODUCING THE SAME AND USE THEREOF Ajinomoto Co., Inc. (JP) 2008-04-30 EP disclosed
US-7345049-B2 Phenylalanine derivatives AJINOMOTO CO., INC. (JP) 2008-03-18 US disclosed
EP-1700850-A1 NOVEL PHENYLALANINE DERIVATIVE Ajinomoto Co., Inc. (JP) 2006-09-13 EP disclosed
US-20050222141-A1 Novel phenylalanine derivatives AJINOMOTO CO., INC. (JP) 2005-10-06 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 (4 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-20080108634-A1 NOVEL PHENYLALANINE DERIVATIVES ITGB4, ITGA4, ITGAV KMT2A 1903/4885MEN1 4277/4885CRHBP 3275/4885
US-20050222141-A1 Novel phenylalanine derivatives ITGB4, ITGA4, ITGAV KMT2A 1903/4885MEN1 4277/4885CRHBP 3275/4885
US-20110009434-A1 CRYSTALS OF ISOPROPYL ESTER OF N-(2,6-DICHLOROBENZOYL)-4-[6-(METHYLAMINO)METHYL -1-METHYL-2,4-DIOXO-1,4-DIHYDROQUINAZOLINE-3(2H)-YL]-L- PHENYLALANINE HYDROCHLORIDE, PRODUCTION METHOD THEREOF AND USE THEREOF ITGB4, ITGA4, ITGAL KMT2A 1007/4885MEN1 4118/4885CRHBP 4600/4885
US-20080108637-A1 CRYSTALS OF PHENYLALANINE DERIVATIVES, PRODUCTION METHOD THEREOF AND USE THEREOF PAH, TYR, PEPD KMT2A 2953/4885MEN1 2119/4885CRHBP 1079/4885

“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.