SCHEMBL8539426

SCHEMBL8539426

CCOC(=O)CCCn1cc(-c2cccnc2)c2cc([N+](=O)[O-])ccc21

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TNF P01375 1/20 0.43
MAPT P10636 3/20 0.42
RAB9A P51151 3/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
CYP19A1 P11511 3/20 0.42
CYP11B1 P15538 3/20 0.42
CYP11B2 P19099 3/20 0.42
CNR1 P21554 1/20 0.42
GSK3B P49841 2/20 0.41
QPCT Q16769 2/20 0.41
ELANE P08246 2/20 0.41
IRAK4 Q9NWZ3 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
F2 P00734 1/20 0.40
PLAU P00749 1/20 0.40
CTRB1 P17538 1/20 0.40
POLB P06746 2/20 0.39

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
SCHEMBL9217963 0.92 GSK3B (0.39) TNFMAPTRAB9ASMN1; SMN2KDM4E
SCHEMBL8542424 0.85 KMT2A (0.44) CYP19A1CYP11B1CYP11B2CNR1MEN1
SCHEMBL8541102 0.79 TBXAS1 (0.48) MAPTKMT2A
SCHEMBL8792323 0.71 CNR1 (0.64) SMN1; SMN2ALDH1A1CNR1POLBLMNA
SCHEMBL8797699 0.71 CNR1 (0.64) ALDH1A1CNR1IRAK4POLBLMNA
SCHEMBL9337536 0.71 CNR1 (0.52) TNFMAPTSMN1; SMN2KDM4EALDH1A1
SCHEMBL9334417 0.70 CNR1 (0.63) TNFSMN1; SMN2ALDH1A1CNR1POLB
SCHEMBL8543283 0.70 TBXAS1 (0.51) MAPTSMN1; SMN2KDM4EALDH1A1CYP19A1
SCHEMBL8792292 0.70 CNR1 (0.51) TNFMAPTRAB9AKDM4ECNR1
SCHEMBL2125852 0.70 CYP19A1 (0.56) TNFMAPTRAB9AKDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0715627-B1 INDOLE DERIVATIVES AS THROMBOXANE A2 ANTAGONISTS PFIZER LTD (GB) 1998-09-09 EP disclosed
US-5744488-A 1-CARBOXYALKYL-3-ALKYL OR PHENYL-5-ORGANOSULFONAMIDE OR -AMIDE INDOLES; ATHERSCLEROSIS; ANGINA; PREVENTING ANGIOPLASTY OCCULSION; THROMBOXANE SYNTHETASE INHIBITORS PFIZER INC. (US) 1998-04-28 US disclosed