SCHEMBL187367

SCHEMBL187367

CN(C)c1cc(CC#N)c([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.42
HPGD P15428 2/20 0.42
MAPK1 P28482 4/20 0.38
GAA P10253 1/20 0.38
RXFP1 Q9HBX9 1/20 0.38
CYP3A4 P08684 5/20 0.35
TSHR P16473 3/20 0.35
TDP1 Q9NUW8 2/20 0.35
AR P10275 4/20 0.34
HTT P42858 2/20 0.34
ALOX15 P16050 2/20 0.34
CES2 O00748 1/20 0.34
ABCB11 O95342 1/20 0.34
LMNA P02545 1/20 0.34
CYP1A2 P05177 1/20 0.34
GLA P06280 1/20 0.34
ADORA3 P0DMS8 1/20 0.34
CHRM1 P11229 1/20 0.34
CYP2C9 P11712 1/20 0.34
TBXA2R P21731 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
SCHEMBL26601018 0.82 ALDH1A1 (0.45) ALDH1A1HPGDMAPK1GAARXFP1
SCHEMBL7078048 0.79 HTR2A (0.43) ALDH1A1HPGDMAPK1GAARXFP1
SCHEMBL15927458 0.77 ALDH1A1 (0.45) ALDH1A1HPGDMAPK1GAARXFP1
SCHEMBL12844661 0.75 ALDH1A1 (0.44) ALDH1A1HPGDCYP3A4TSHRTDP1
SCHEMBL27516908 0.72 HCAR3 (0.36) ALDH1A1HPGDMAPK1CYP3A4TSHR
SCHEMBL4373962 0.71 ALDH1A1 (0.46) ALDH1A1HPGDRXRARXRBRXRG
SCHEMBL17919915 0.71 MAPT (0.55) ALDH1A1HPGDMAPK1CYP3A4TSHR
SCHEMBL1265288 0.71 ALDH1A1 (0.55) ALDH1A1HPGDMAPK1GAARXFP1
SCHEMBL2538780 0.71 ALDH1A1 (0.55) ALDH1A1HPGDMAPK1GAARXFP1
SCHEMBL8148611 0.70 ALDH1A1 (0.54) ALDH1A1HPGDMAPK1GAARXFP1

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8993616-B2 (aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2015-03-31 US disclosed
US-8993616-B2 (aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2015-03-31 US disclosed
US-8993616-B2 (aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2015-03-31 US disclosed
US-8829040-B2 (aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2014-09-09 US disclosed
US-8829040-B2 (aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2014-09-09 US disclosed
US-8829040-B2 (aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2014-09-09 US disclosed
US-20140179932-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2014-06-26 US disclosed
US-20140179932-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2014-06-26 US disclosed
US-20140179932-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2014-06-26 US disclosed
US-20130252955-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2013-09-26 US disclosed
US-20110230454-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2011-09-22 US disclosed
US-20110230454-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2011-09-22 US disclosed
US-20110230454-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2011-09-22 US disclosed
US-8003647-B2 (Aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2011-08-23 US disclosed
US-8003647-B2 (Aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2011-08-23 US disclosed
US-8003647-B2 (Aza)indole derivative and use thereof for medical purposes KISSEI PHARMACEUTICAL CO., LTD. (JP) 2011-08-23 US disclosed
US-20100056521-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2010-03-04 US disclosed
US-20100056521-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2010-03-04 US disclosed
US-20100056521-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES KISSEI PHARMACEUTICAL CO., LTD. (JP) 2010-03-04 US disclosed
EP-2133332-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES Kissei Pharmaceutical Co., Ltd. (JP) 2009-12-16 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 (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-20100056521-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES XDH, DAO, TDO2 ALDH1A1 424/4885HPGD 178/4885MAPK1 4676/4885
US-20140179932-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES XDH, DAO, TDO2 ALDH1A1 424/4885HPGD 178/4885MAPK1 4676/4885
US-20130252955-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES XDH, DAO, TDO2 ALDH1A1 424/4885HPGD 178/4885MAPK1 4676/4885
US-20110230454-A1 (AZA)INDOLE DERIVATIVE AND USE THEREOF FOR MEDICAL PURPOSES XDH, DAO, TDO2 ALDH1A1 424/4885HPGD 178/4885MAPK1 4676/4885

“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.