SCHEMBL1386331

SCHEMBL1386331

COC(=O)C(N)Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2[N+](=O)[O-])cc1

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.56
PTPN1 P18031 2/20 0.43
PPARG P37231 8/20 0.42
FFAR1 O14842 3/20 0.40
MPC2 O95563 2/20 0.40
CYP2C8 P10632 2/20 0.40
CYP2C9 P11712 2/20 0.40
CA2 P00918 1/20 0.40
NPSR1 Q6W5P4 2/20 0.39
THRA P10827 2/20 0.39
THRB P10828 2/20 0.39
MAPT P10636 1/20 0.38
HPGD P15428 1/20 0.38
PPARA Q07869 1/20 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
SCHEMBL1386832 0.90 ALDH1A1 (0.42) ALDH1A1PTPN1PPARGFFAR1NPSR1
SCHEMBL1386854 0.87 PTPN1 (0.46) ALDH1A1PTPN1PPARGFFAR1MPC2
SCHEMBL13866914 0.87 PTPN1 (0.56) ALDH1A1PTPN1PPARGFFAR1MPC2
SCHEMBL1386277 0.87 PTPN1 (0.46) ALDH1A1PTPN1PPARGFFAR1MPC2
SCHEMBL1384411 0.87 ALDH1A1 (0.47) ALDH1A1PTPN1PPARGFFAR1MPC2
SCHEMBL13866919 0.87 PTPN1 (0.46) ALDH1A1PTPN1PPARGFFAR1MPC2
SCHEMBL13908674 0.86 ALDH1A1 (0.51) ALDH1A1PTPN1PPARGFFAR1MPC2
Hydrochloric Acid SCHEMBL3867515 0.86 PTPN1 (0.55) ALDH1A1PTPN1PPARGFFAR1MPC2
Hydrochloric Acid SCHEMBL3870101 0.86 PTPN1 (0.46) ALDH1A1PTPN1PPARGFFAR1MPC2
SCHEMBL13866912 0.86 ALDH1A1 (0.51) ALDH1A1PTPN1PPARGFFAR1MPC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4833072-B2 2011-12-07 JP claimed
EP-1583529-B1 AMINO ACID PHENOXY ETHERS, THEIR PREPARATION AND USES BEXEL PHARMACEUTICALS INC (US) 2011-11-09 EP claimed
EP-1583529-A4 AMINO ACID PHENOXY ETHERS BEXEL PHARMACEUTICALS INC (US) 2007-07-04 EP claimed
EP-1583529-A2 AMINO ACID PHENOXY ETHERS Bexel Pharmaceuticals Inc (US) 2005-10-12 EP claimed
US-6794401-B2 thiazolidin-2,4-diones or -oxazolidin-2,4-diones; metabolic Syndrome-X; immunological diseases, inflammation, obesity, hyperlipidemia, hypertension, diabetes; increased leptin level; no liver toxicity; inhibits TNF alpha , IL-6 and IL-1 beta; no affinity for PPAR-g; non-adipogenic BEXEL PHARMACEUTICALS, INC. 2004-09-21 US claimed
WO-2004066964-A9 AMINO ACID PHENOXY ETHERS BEXEL PHARMACEUTICALS INC (US) 2004-09-02 WO claimed
WO-2004066964-A2 AMINO ACID PHENOXY ETHERS BEXEL PHARMACEUTICALS, INC. (US) 2004-08-12 WO claimed
US-20040142991-A1 Amino acid phenoxy ethers BEXEL PHARMACEUTICALS, INC. 2004-07-22 US claimed
EP-1583529-B1 AMINO ACID PHENOXY ETHERS, THEIR PREPARATION AND USES BEXEL PHARMACEUTICALS INC (US) 2011-11-09 EP disclosed
EP-1583529-A4 AMINO ACID PHENOXY ETHERS BEXEL PHARMACEUTICALS INC (US) 2007-07-04 EP disclosed
EP-1583529-A2 AMINO ACID PHENOXY ETHERS Bexel Pharmaceuticals Inc (US) 2005-10-12 EP disclosed
US-20050096366-A1 thiazolidin-2,4-diones or -oxazolidin-2,4-diones; obesity, inflammation, autoimmune diseases (multiple sclerosis and rheumatoid arthritis); increase the leptin level; no liver toxicity; inhibits TNF- alpha , IL-1, IL-6, IL-1 beta and cyclooxygenase COX-2; no affinity for PPAR-g; non-adipogenic. BEXEL PHARMACEUTICALS, INC. 2005-05-05 US disclosed
US-6794401-B2 thiazolidin-2,4-diones or -oxazolidin-2,4-diones; metabolic Syndrome-X; immunological diseases, inflammation, obesity, hyperlipidemia, hypertension, diabetes; increased leptin level; no liver toxicity; inhibits TNF alpha , IL-6 and IL-1 beta; no affinity for PPAR-g; non-adipogenic BEXEL PHARMACEUTICALS, INC. 2004-09-21 US disclosed
WO-2004066964-A9 AMINO ACID PHENOXY ETHERS BEXEL PHARMACEUTICALS INC (US) 2004-09-02 WO disclosed
WO-2004066964-A2 AMINO ACID PHENOXY ETHERS BEXEL PHARMACEUTICALS, INC. (US) 2004-08-12 WO disclosed
US-20040142991-A1 Amino acid phenoxy ethers BEXEL PHARMACEUTICALS, INC. 2004-07-22 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-20040142991-A1 Amino acid phenoxy ethers IL4I1, DNPEP, GPR119 ALDH1A1 3765/4885PTPN1 1192/4885PPARG 35/4885
US-20050096366-A1 thiazolidin-2,4-diones or -oxazolidin-2,4-diones; obesity, inflammation, autoimmune diseases (multiple sclerosis and rheumatoid arthritis); increase the leptin level; no liver toxicity; inhibits TNF- alpha , IL-1, IL-6, IL-1 beta and cyclooxygenase COX-2; no affinity for PPAR-g; non-adipogenic. PPARA, PPARG, PPARD ALDH1A1 263/4885PTPN1 439/4885PPARG 2/4885

“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.