SCHEMBL12044792

SCHEMBL12044792

O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)Cn1nccn1

nearest known ligand 0.77

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 9/20 0.77
CYP2C9 P11712 6/20 0.77
CYP2D6 P10635 6/20 0.64
CYP3A4 P08684 3/20 0.58
MAPT P10636 1/20 0.42
CFTR P13569 1/20 0.40
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
FAAH O00519 4/20 0.39
MC4R P32245 1/20 0.39
MC3R P41968 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
POLB P06746 1/20 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
SCHEMBL2169860 0.92 S1PR1 (0.92) S1PR1CYP2C9CYP2D6CYP3A4CFTR
SCHEMBL1372201 0.92 S1PR1 (0.92) S1PR1CYP2C9CYP2D6CYP3A4CFTR
SCHEMBL1372469 0.91 S1PR1 (0.92) S1PR1CYP2C9CYP2D6CYP3A4CFTR
SCHEMBL1372180 0.87 S1PR1 (0.80) S1PR1CYP2C9CYP2D6CYP3A4CFTR
SCHEMBL2170373 0.87 S1PR1 (0.80) S1PR1CYP2C9CYP2D6CYP3A4CFTR
SCHEMBL1374763 0.87 S1PR1 (1.00) S1PR1CYP2C9CYP2D6CYP3A4CFTR
SCHEMBL2362712 0.87 S1PR1 (0.85) S1PR1CYP2C9CYP2D6CYP3A4MAPT
SCHEMBL2362711 0.87 S1PR1 (0.85) S1PR1CYP2C9CYP2D6CYP3A4MAPT
SCHEMBL1372429 0.87 S1PR1 (0.85) S1PR1CYP2C9CYP2D6CYP3A4MAPT
SCHEMBL2363141 0.84 S1PR1 (0.84) S1PR1CYP2C9CYP2D6CYP3A4CFTR

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-8802692-B2 Synergistic effects between sphingosine-1-phosphate receptor antagonists and antimicrotubule agents EXELIXIS, INC. (US) 2014-08-12 US disclosed
US-20110301188-A1 Synergistic Effects Between Sphingosine-1-Phosphate Receptor Antagonists and Antimicrotubule Agents EXELIXIS, INC. (US) 2011-12-08 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-20110301188-A1 Synergistic Effects Between Sphingosine-1-Phosphate Receptor Antagonists and Antimicrotubule Agents S1PR1, S1PR3, S1PR2 S1PR1 1/4885CYP2C9 4445/4885CYP2D6 3958/4885

“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.