SCHEMBL4631086

SCHEMBL4631086

CC(C)C[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O

nearest known ligand 0.59

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.59
HTT P42858 1/20 0.59
PAX8 Q06710 1/20 0.59
OPRK1 P41145 4/20 0.56
HDAC6 Q9UBN7 5/20 0.55
HDAC1 Q13547 4/20 0.55
HDAC8 Q9BY41 4/20 0.55
CCR5 P51681 7/20 0.52
VDR P11473 1/20 0.45
EPHX2 P34913 1/20 0.45
ELANE P08246 1/20 0.44
HDAC4 P56524 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42
HDAC10 Q969S8 1/20 0.42
HDAC11 Q96DB2 1/20 0.42
HDAC9 Q9UKV0 1/20 0.42
HDAC5 Q9UQL6 1/20 0.42

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
SCHEMBL3492685 1.00 GAA (0.59) GAAHTTPAX8OPRK1HDAC6
SCHEMBL4631083 1.00 GAA (0.59) GAAHTTPAX8OPRK1HDAC6
SCHEMBL21273847 0.86 HDAC6 (0.55) GAAHTTPAX8OPRK1HDAC6
SCHEMBL6343378 0.85 OPRK1 (0.59) GAAHTTPAX8OPRK1HDAC6
SCHEMBL1714279 0.85 OPRK1 (0.59) GAAHTTPAX8OPRK1HDAC6
SCHEMBL334581 0.85 OPRK1 (0.59) GAAHTTPAX8OPRK1HDAC6
SCHEMBL31535467 0.83 OPRK1 (0.55) GAAHTTPAX8OPRK1HDAC6
SCHEMBL876552 0.83 HDAC6 (0.73) GAAOPRK1HDAC6HDAC1HDAC8
SCHEMBL877776 0.83 HDAC6 (0.73) GAAOPRK1HDAC6HDAC1HDAC8
SCHEMBL8452072 0.83 HDAC6 (0.73) GAAOPRK1HDAC6HDAC1HDAC8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8097610-B2 Derivative having PPAR agonistic activity SHIONOGI & CO., LTD. (JP) 2012-01-17 US disclosed
US-8097610-B2 Derivative having PPAR agonistic activity SHIONOGI & CO., LTD. (JP) 2012-01-17 US disclosed
US-20090286974-A1 Derivative having ppar agonistic activity SHIONOGI & CO., LTD. (JP) 2009-11-19 US disclosed
US-20090286974-A1 Derivative having ppar agonistic activity SHIONOGI & CO., LTD. (JP) 2009-11-19 US disclosed
US-7485645-B2 17β-hydroxysteroid dehydrogenase type 3 inhibitors for the treatment of androgen dependent diseases SCHERING CORPORATION (US) 2009-02-03 US disclosed
US-7485645-B2 17β-hydroxysteroid dehydrogenase type 3 inhibitors for the treatment of androgen dependent diseases SCHERING CORPORATION (US) 2009-02-03 US disclosed
US-7432268-B2 17β-hydroxysteroid dehydrogenase type 3 inhibitors for the treatment of androgen dependent diseases SCHERING CORPORATION (US) 2008-10-07 US disclosed
US-7432268-B2 17β-hydroxysteroid dehydrogenase type 3 inhibitors for the treatment of androgen dependent diseases SCHERING CORPORATION (US) 2008-10-07 US disclosed
EP-1572299-B1 17 BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 3 INHIBITORS FOR THE TREATMENT OF ANDROGEN DEPENDENT DISEASES SCHERING CORP (US) 2008-09-24 EP disclosed
EP-1939189-A1 DERIVATIVE HAVING PPAR AGONISTIC ACTIVITY SHIONOGI & CO., LTD. (JP) 2008-07-02 EP disclosed
EP-1924568-A1 QUINAZOLINE DERIVATIVES USEFUL IN CANCER TREATMENT SCHERING CORPORATION (US) 2008-05-28 EP disclosed
US-20080004248-A1 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 3 INHIBITORS FOR THE TREATMENT OF ANDROGEN DEPENDENT DISEASES SCHERING CORPORATION 2008-01-03 US disclosed
US-20080004248-A1 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 3 INHIBITORS FOR THE TREATMENT OF ANDROGEN DEPENDENT DISEASES SCHERING CORPORATION 2008-01-03 US disclosed
US-7271175-B2 17β-hydroxysteroid dehydrogenase type 3 inhibitors for the treatment of androgen dependent diseases SCHERING CORPORATION (US) 2007-09-18 US disclosed
US-7271175-B2 17β-hydroxysteroid dehydrogenase type 3 inhibitors for the treatment of androgen dependent diseases SCHERING CORPORATION (US) 2007-09-18 US disclosed
US-20070032502-A1 Quinazoline derivatives useful in cancer treatment SCHERING CORPORATION 2007-02-08 US disclosed
US-20070032502-A1 Quinazoline derivatives useful in cancer treatment SCHERING CORPORATION 2007-02-08 US disclosed
US-20070032502-A1 Quinazoline derivatives useful in cancer treatment SCHERING CORPORATION 2007-02-08 US disclosed
WO-2007011623-A1 QUINAZOLINE DERIVATIVES USEFUL IN CANCER TREATMENT SCHERING CORPORATION (US) 2007-01-25 WO disclosed
WO-2007011623-A1 QUINAZOLINE DERIVATIVES USEFUL IN CANCER TREATMENT SCHERING CORPORATION (US) 2007-01-25 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 (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-20080004248-A1 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 3 INHIBITORS FOR THE TREATMENT OF ANDROGEN DEPENDENT DISEASES HSD17B3, HSD17B1, HSD17B11 GAA 211/4885HTT 2279/4885PAX8 4279/4885
US-20090286974-A1 Derivative having ppar agonistic activity PPARD, PPARA, PPARG GAA 4712/4885HTT 4190/4885PAX8 661/4885
US-20070032502-A1 Quinazoline derivatives useful in cancer treatment TP53, ACIN1, TP53BP1 GAA 3100/4885HTT 3352/4885PAX8 1694/4885

“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.