Sugi Predict

Sugi Predict / Compounds / SCHEMBL3453533

SCHEMBL3453533

SCHEMBL3453533

COC(=O)c1ccc(CN(Cc2cccs2)c2ccnc(-c3ccc(C(C)C)cc3)n2)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 3/20 0.43
▸ CYP2D6 P10635 3/20 0.43
▸ CYP2C19 P33261 3/20 0.43
▸ CYP3A4 P08684 2/20 0.43
▸ CLK4 Q9HAZ1 2/20 0.43
▸ MAPK1 P28482 1/20 0.43
▸ TRPM8 Q7Z2W7 1/20 0.41
▸ OPRK1 P41145 1/20 0.41
▸ RAB9A P51151 3/20 0.41
▸ TP53 P04637 4/20 0.41
▸ POLB P06746 2/20 0.41
▸ BMP1 P13497 2/20 0.40
▸ MAPT P10636 4/20 0.39
▸ KMT2A Q03164 3/20 0.39
▸ KDM4E B2RXH2 2/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ ATM Q13315 1/20 0.39
▸ L3MBTL1 Q9Y468 2/20 0.38

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
SCHEMBL13109685 0.90 CYP1A2 (0.43) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
Hydrochloric Acid SCHEMBL3452700 0.89 CYP1A2 (0.42) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
SCHEMBL3451947 0.86 TRPM8 (0.41) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
SCHEMBL13109705 0.83 MRGPRX4 (0.44) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
SCHEMBL13109655 0.83 CYP1A2 (0.44) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
Hydrochloric Acid SCHEMBL3453153 0.82 MRGPRX4 (0.43) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
SCHEMBL3452594 0.82 CYP1A2 (0.43) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
Hydrochloric Acid SCHEMBL3452790 0.82 CYP1A2 (0.43) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
Hydrochloric Acid SCHEMBL3451901 0.82 CYP1A2 (0.43) CYP1A2CYP2D6CYP2C19CYP3A4CLK4
SCHEMBL3452407 0.80 CYP2D6 (0.42) CYP1A2CYP2D6CYP2C19CYP3A4CLK4

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-7820704-B2 Substituted heteroaryl derivatives, compositions, and methods of use TRANSTECH PHARMA, INC. (US) 2010-10-26 — — US disclosed
EP-1789041-A2 ARYL-PYRIDINE DERIVATIVES AS 11-BETA-HSD1 INHIBITORS F. Hoffmann-Roche AG (CH) 2007-05-30 — — EP disclosed
EP-1753735-A1 SUBSTITUTED THIAZOLE AND PYRIMIDINE DERIVATIVES AS MELANOCORTIN RECEPTOR MODULATORS Transtech Pharma, Inc. (US) 2007-02-21 — — EP disclosed
WO-2006010546-A2 ARYL-PYRIDINE DERIVATIVES AS 11-BETA-HSD1 INHIBITORS F. HOFFMAN-LA ROCHE AG (CH) 2006-02-02 — — WO disclosed
US-20050261294-A1 Substituted heteroaryl derivatives, compositions, and methods of use VTVX HOLDINGS I LLC 2005-11-24 — — US disclosed
WO-2005103022-A1 SUBSTITUTED THIAZOLE AND PYRIMIDINE DERIVATIVES AS MELANOCORTIN RECEPTOR MODULATORS TRANSTECH PHARMA, INC. (US) 2005-11-03 — — WO 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-20050261294-A1 Substituted heteroaryl derivatives, compositions, and methods of use MC5R, MC3R, MC4R CYP1A2 261/4885CYP2D6 328/4885CYP2C19 286/4885

“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.