Sugi Predict

Sugi Predict / Compounds / SCHEMBL489760

SCHEMBL489760

SCHEMBL489760

CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)CNC(=O)C(CSC(C)=O)Cc1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.42
▸ CYP3A4 P08684 1/20 0.42
▸ CYP2D6 P10635 1/20 0.42
▸ CYP2C9 P11712 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ ABCC3 O15438 1/20 0.42
▸ NR1I2 O75469 1/20 0.42
▸ ABCB11 O95342 1/20 0.42
▸ NR3C1 P04150 1/20 0.42
▸ RARG P13631 1/20 0.42
▸ CNR1 P21554 1/20 0.42
▸ OPRK1 P41145 1/20 0.42
▸ NR1H2 P55055 1/20 0.42
▸ PPARA Q07869 1/20 0.42
▸ NR1H3 Q13133 1/20 0.42
▸ NR1I3 Q14994 1/20 0.42
▸ LTB4R2 Q9NPC1 6/20 0.40
▸ AGTR1 P30556 10/20 0.39
▸ CNR2 P34972 1/20 0.38
▸ AGTR2 P50052 4/20 0.37

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
SCHEMBL489833 0.88 LTB4R2 (0.45) LTB4R2AGTR1AGTR2MME
SCHEMBL489652 0.85 MME (0.43) LTB4R2AGTR1MME
SCHEMBL489321 0.83 AGTR1 (0.43) LTB4R2AGTR1AGTR2MME
SCHEMBL489197 0.81 AGTR1 (0.39) ABCB11LTB4R2AGTR1CNR2AGTR2
SCHEMBL3743922 0.80 MME (0.44) LTB4R2AGTR1MME
SCHEMBL489209 0.79 MMP8 (0.39) ABCB11LTB4R2AGTR1AGTR2
SCHEMBL839267 0.78 MME (0.43) LTB4R2AGTR1MME
SCHEMBL839266 0.78 MME (0.43) LTB4R2AGTR1MME
SCHEMBL1282882 0.78 MME (0.41) AGTR1MME
SCHEMBL840147 0.77 MME (0.42) LTB4R2AGTR1MME

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-8236839-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-08-07 — — US disclosed
US-20120088919-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2012-04-12 — — US disclosed
US-8106082-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-01-31 — — US disclosed
US-20110021585-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2011-01-27 — — US disclosed
US-7834041-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2010-11-16 — — US disclosed
US-20090093417-A1 Dual-acting antihypertensive agents THERAVANCE, INC. 2009-04-09 — — 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 (3 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-20090093417-A1 Dual-acting antihypertensive agents AGTR1, REN, AGTR2 CYP1A2 2375/4885CYP3A4 2534/4885CYP2D6 931/4885
US-20110021585-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 CYP1A2 2375/4885CYP3A4 2534/4885CYP2D6 931/4885
US-20120088919-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 CYP1A2 2375/4885CYP3A4 2534/4885CYP2D6 931/4885

“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.