SCHEMBL4885348

SCHEMBL4885348

CCn1c(C(C)C)c(C(=O)O)c2cc(F)c([N+](=O)[O-])cc21

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 11/20 0.40
FBP1 P09467 1/20 0.35
MAPT P10636 2/20 0.35
KMT2A Q03164 2/20 0.35
LMNA P02545 1/20 0.35
POLB P06746 1/20 0.35
HTT P42858 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
HCAR3 P49019 1/20 0.34
KDM4E B2RXH2 1/20 0.34
MEN1 O00255 1/20 0.33

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
SCHEMBL4879396 0.86 S1PR3 (0.55) S1PR3
SCHEMBL4883823 0.81 S1PR3 (0.39) S1PR3POLBKDM4E
SCHEMBL4879000 0.77 S1PR3 (0.53) S1PR3MAPTLMNAKDM4E
SCHEMBL4881699 0.71 S1PR3 (0.79) S1PR3
SCHEMBL4879009 0.68 S1PR3 (0.46) S1PR3
SCHEMBL4883584 0.66 S1PR3 (0.68) S1PR3
Acetic Acid SCHEMBL28120227 0.61 ATM (0.47) MAPTKMT2ALMNAHTTSMN1; SMN2
SCHEMBL15328112 0.60 AKR1C3 (0.41) MAPTKMT2ALMNAHTTSMN1; SMN2
SCHEMBL16207553 0.60 AKR1C3 (0.41) MAPTKMT2ALMNAHTTSMN1; SMN2
SCHEMBL16216362 0.60 AKR1C3 (0.41) MAPTKMT2ALMNAHTTSMN1; SMN2

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
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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 6/4885FBP1 3169/4885MAPT 4739/4885

“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.