SCHEMBL4885612

SCHEMBL4885612

CC(C)c1c(C=O)c2ccc([N+](=O)[O-])cc2n1Cc1ccccc1

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 2/20 0.55
LMNA P02545 2/20 0.55
CYP19A1 P11511 1/20 0.45
PLA2G2A P14555 1/20 0.44
AR P10275 1/20 0.43
KAT2B Q92831 1/20 0.43
MEN1 O00255 1/20 0.43
KMT2A Q03164 1/20 0.43
ALDH1A1 P00352 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
PGR P06401 1/20 0.42
P2RX4 Q99571 1/20 0.42
MAPT P10636 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
SCHEMBL4883584 0.82 S1PR3 (0.68) S1PR3PLA2G2AAR
SCHEMBL336895 0.81 LMNA (0.54) S1PR3LMNACYP19A1MEN1KMT2A
SCHEMBL3720179 0.80 S1PR3 (0.54) S1PR3LMNAPLA2G2AKMT2AALDH1A1
SCHEMBL3389070 0.76 LMNA (0.74) LMNACYP19A1PLA2G2AARMEN1
SCHEMBL1348380 0.75 ALDH1A1 (0.44) S1PR3LMNAMEN1KMT2AALDH1A1
SCHEMBL4885352 0.74 S1PR3 (0.67) S1PR3ALDH1A1MAPT
SCHEMBL290260 0.74 S1PR3 (0.53) S1PR3LMNAPLA2G2AMEN1KMT2A
SCHEMBL4885425 0.72 S1PR3 (1.00) S1PR3
SCHEMBL1348764 0.70 ALDH1A1 (0.41) S1PR3LMNAMEN1KMT2AALDH1A1
SCHEMBL336487 0.70 S1PR3 (0.50) S1PR3LMNAPLA2G2AMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130338158-A1 6-SUBSTITUTED INDOLE-3-CARBOXYLIC ACID AMIDE COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2013-12-19 US disclosed
US-8524917-B2 6-substituted indole-3-carboxylic acid amide compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity ALLERGAN, INC. (US) 2013-09-03 US disclosed
US-8524917-B2 6-substituted indole-3-carboxylic acid amide compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity ALLERGAN, INC. (US) 2013-09-03 US disclosed
US-8524917-B2 6-substituted indole-3-carboxylic acid amide compounds having sphingosine-1-phosphate (S1P) receptor antagonist biological activity ALLERGAN, INC. (US) 2013-09-03 US disclosed
US-20080171772-A1 e.g. Methyl 1-Benzyl-6-methoxy-1H-indole-2-carboxylate; glaucoma, dry eye, angiogenesis, cardiovascular conditions and diseases, wound healing, platelet aggregation and thrombosis ALLERGAN, INC. 2008-07-17 US disclosed
US-20080171772-A1 e.g. Methyl 1-Benzyl-6-methoxy-1H-indole-2-carboxylate; glaucoma, dry eye, angiogenesis, cardiovascular conditions and diseases, wound healing, platelet aggregation and thrombosis ALLERGAN, INC. 2008-07-17 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 (2 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-20080171772-A1 e.g. Methyl 1-Benzyl-6-methoxy-1H-indole-2-carboxylate; glaucoma, dry eye, angiogenesis, cardiovascular conditions and diseases, wound healing, platelet aggregation and thrombosis PTGIR, S1PR1, TBXA2R S1PR3 6/4885LMNA 3042/4885CYP19A1 816/4885
US-20130338158-A1 6-SUBSTITUTED INDOLE-3-CARBOXYLIC ACID AMIDE COMPOUNDS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY S1PR1, S1PR3, S1PR2 S1PR3 2/4885LMNA 2882/4885CYP19A1 1270/4885

“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.