SCHEMBL5497680

SCHEMBL5497680

NCCc1ccc2c(c1)[nH]c1ccccc12

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 10/20 0.64
ALDH1A1 P00352 2/20 0.59
KDM4E B2RXH2 1/20 0.59
AHR P35869 1/20 0.53
MAPT P10636 1/20 0.50
MAPK1 P28482 1/20 0.50
NPSR1 Q6W5P4 1/20 0.50
GPR3 P46089 1/20 0.50
HSD17B10 Q99714 1/20 0.50
CDK4 P11802 1/20 0.49
CCND1 P24385 1/20 0.49
CYP2A6 P11509 2/20 0.43
HTR2A P28223 2/20 0.43
TAAR1 Q96RJ0 2/20 0.43
MPO P05164 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
NFKB1 P19838 1/20 0.43
HTR1D P28221 1/20 0.43

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
SCHEMBL7812049 0.90 KIF11 (0.60) KIF11ALDH1A1KDM4EAHRMAPT
SCHEMBL869229 0.89 AHR (0.53) KIF11ALDH1A1KDM4EAHRMAPT
SCHEMBL29213721 0.82 KIF11 (0.64) KIF11ALDH1A1KDM4EAHRGPR3
SCHEMBL2312163 0.82 KIF11 (0.64) KIF11ALDH1A1KDM4EAHRGPR3
SCHEMBL6009616 0.82 KIF11 (0.74) KIF11ALDH1A1KDM4EAHRMAPT
SCHEMBL13484452 0.80 GAA (0.56) KIF11ALDH1A1KDM4ESMN1; SMN2
SCHEMBL28521664 0.79 KIF11 (0.70) KIF11ALDH1A1KDM4EAHRGPR3
SCHEMBL7812608 0.78 KIF11 (0.58) KIF11ALDH1A1KDM4EAHRGPR3
SCHEMBL11296266 0.78 KIF11 (0.68) KIF11ALDH1A1KDM4EAHRGPR3
SCHEMBL278610 0.78 KIF11 (1.00) KIF11ALDH1A1KDM4EAHRMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1689435-A4 ANTI-THYMOCYTE ANTISERUM AND USE THEREOF TO TRIGGER B CELL APOPTOSIS UNIV ROCHESTER (US) 2007-10-03 EP disclosed
US-20070031406-A1 Anti-thymocyte antiserum and use thereof to trigger b cell apoptosis UNIVERSITY OF ROCHESTER 2007-02-08 US disclosed
EP-1689435-A1 ANTI-THYMOCYTE ANTISERUM AND USE THEREOF TO TRIGGER B CELL APOPTOSIS University of Rochester (US) 2006-08-16 EP disclosed
WO-2005042019-A1 ANTI-THYMOCYTE ANTISERUM AND USE THEREOF TO TRIGGER B CELL APOPTOSIS UNIVERSITY OF ROCHESTER (US) 2005-05-12 WO disclosed