SCHEMBL4072789

SCHEMBL4072789

CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(Br)nc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC7A5 Q01650 1/20 0.40
LTA4H P09960 1/20 0.38
SIRT2 Q8IXJ6 1/20 0.37
HSD17B10 Q99714 1/20 0.35
CYP3A4 P08684 3/20 0.35
CYP2C9 P11712 2/20 0.35
CYP2C19 P33261 2/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2D6 P10635 1/20 0.35
NFKB1 P19838 1/20 0.35
MMP2 P08253 2/20 0.34
MMP9 P14780 2/20 0.34
MMP8 P22894 2/20 0.34
MMP13 P45452 2/20 0.34
CPB2 Q96IY4 2/20 0.34
LMNA P02545 2/20 0.34
PMP22 Q01453 1/20 0.34
NLRP3 Q96P20 1/20 0.34
POLB P06746 1/20 0.34
MAPT P10636 1/20 0.34

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
SCHEMBL27805611 1.00 SLC7A5 (0.40) SLC7A5LTA4HSIRT2HSD17B10CYP3A4
SCHEMBL7018374 0.85 ACACB (0.43) SLC7A5LTA4HLMNAPOLBMAPT
SCHEMBL13550948 0.85 SIRT2 (0.38) SIRT2MMP2MMP9MMP8MMP13
SCHEMBL4200153 0.85 ALDH1A1 (0.45) SLC7A5LTA4HSIRT2HSD17B10MMP2
SCHEMBL10562986 0.81 CTSS (0.47) SLC7A5LTA4HCYP3A4CYP2C9CYP2C19
SCHEMBL7340685 0.81 CTSS (0.47) SLC7A5LTA4HCYP3A4CYP2C9CYP2C19
SCHEMBL17468539 0.80 TPH1 (0.40) SLC7A5LTA4HCTSSCTSK
SCHEMBL28526417 0.80 TPH1 (0.40) SLC7A5LTA4HCTSSCTSK
SCHEMBL1429937 0.80 HDAC1 (0.47) SLC7A5LTA4HMAPTTDP1NPR3
SCHEMBL13908319 0.80 MAPT (0.47) SIRT2MMP9POLBMAPTTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110201581-A1 Novel Compounds 010 ASTRAZENECA AB (SE) 2011-08-18 US disclosed
US-20110201581-A1 Novel Compounds 010 ASTRAZENECA AB (SE) 2011-08-18 US disclosed
US-7902181-B2 Compounds 010 ASTRAZENECA AB (SE) 2011-03-08 US disclosed
US-7902181-B2 Compounds 010 ASTRAZENECA AB (SE) 2011-03-08 US disclosed
US-20090306042-A1 Novel Compounds 010 ASTRAZENECA AB (SE) 2009-12-10 US disclosed
US-20090306042-A1 Novel Compounds 010 ASTRAZENECA AB (SE) 2009-12-10 US disclosed
WO-2009074829-A1 PEPTIDYL NITRILES AND USE THEREOF AS DIPEPTIDYL PEPTIDASE I INHIBITORS ASTRAZENECA AB (SE) 2009-06-18 WO disclosed
EP-2049490-A1 N-(BENZOYL)-O- [2- (PYRIDIN- 2 -YLAMINO) ETHYL]-L-TYROSINE DERIVATIVES AND RELATED COMPOUNDS AS A5B1 ANTAGONISTS FOR THE TREATMENT OF SOLID TUMORS Astra Zeneca AB (SE) 2009-04-22 EP disclosed
US-20090062267-A1 L-ALANINE DERIVATIVES AS a5beta1 ANTAGONISTS ASTRAZENECA AB (SE) 2009-03-05 US disclosed
WO-2008093065-A1 L-ALANINE DERIVATIVES AS α5βL ANTAGONISTS ASTRAZENECA AB (SE) 2008-08-07 WO disclosed
US-20080045521-A1 PHENYLALANINE DERIVATIVES ASTRAZENECA AB (SE) 2008-02-21 US disclosed
US-20080045521-A1 PHENYLALANINE DERIVATIVES ASTRAZENECA AB (SE) 2008-02-21 US disclosed
US-20080045521-A1 PHENYLALANINE DERIVATIVES ASTRAZENECA AB (SE) 2008-02-21 US disclosed
WO-2007141473-A1 N-(BENZOYL)-O- [2- (PYRIDIN- 2 -YLAMINO) ETHYL] -L-TYROSINE DERIVATIVES AND RELATED COMPOUNDS AS A5B1 ANTAGONISTS FOR THE TREATMENT OF SOLID TUMORS ASTRAZENECA AB (SE) 2007-12-13 WO 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-20080045521-A1 PHENYLALANINE DERIVATIVES ITGB5, ITGB1, ITGA2B SLC7A5 279/4885LTA4H 951/4885SIRT2 4131/4885
US-20090306042-A1 Novel Compounds 010 MRGPRX2, F12, TBXA2R SLC7A5 3657/4885LTA4H 1099/4885SIRT2 2853/4885
US-20090062267-A1 L-ALANINE DERIVATIVES AS a5beta1 ANTAGONISTS ITGA2B, ITGB1, ITGAL SLC7A5 197/4885LTA4H 392/4885SIRT2 3474/4885
US-20110201581-A1 Novel Compounds 010 MRGPRX2, F12, TBXA2R SLC7A5 3657/4885LTA4H 1099/4885SIRT2 2853/4885

“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.