SCHEMBL1601023

SCHEMBL1601023

COc1ccc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(Nc2ccnc(N[C@@H](C)c3ccccc3)n2)c2ccccc12

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPK14 Q16539 11/20 0.58
PLK1 P53350 1/20 0.42
GSK3A P49840 4/20 0.41
AURKA O14965 3/20 0.40
AURKB Q96GD4 2/20 0.40
CDC7 O00311 1/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
MAPT P10636 1/20 0.40
HPGD P15428 1/20 0.40
RECQL P46063 1/20 0.40
SCARB1 Q8WTV0 1/20 0.39
SRC P12931 1/20 0.38
SYK P43405 1/20 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
SCHEMBL6165369 1.00 MAPK14 (0.58) MAPK14PLK1GSK3AAURKAAURKB
SCHEMBL1599651 0.88 MAPK14 (0.73) MAPK14GSK3AAURKAAURKBCDC7
SCHEMBL1600084 0.88 MAPK14 (0.64) MAPK14PLK1GSK3ASCARB1SRC
SCHEMBL4949036 0.85 MAPK14 (0.60) MAPK14GSK3AKDM4EALDH1A1MAPT
SCHEMBL4418875 0.84 MAPK14 (0.59) MAPK14GSK3AAURKAAURKBCDC7
SCHEMBL1600554 0.84 MAPK14 (0.57) MAPK14GSK3AKDM4EALDH1A1MAPT
SCHEMBL4413474 0.81 MAPK14 (0.53) MAPK14GSK3AKDM4EALDH1A1MAPT
SCHEMBL4944531 0.80 MAPK14 (0.54) MAPK14CDC7KDM4EMAPTSCARB1
SCHEMBL1599955 0.79 MAPK14 (0.62) MAPK14SCARB1
SCHEMBL6305662 0.79 GSK3A (0.62) MAPK14GSK3ASRCSYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7749999-B2 Alpha-ketoamides and derivatives thereof ITHERX PHARMACEUTICALS, INC. (US) 2010-07-06 US claimed
US-20050107399-A1 Cytokine inhibitors KEMIA, INC. 2005-05-19 US claimed
US-7919617-B2 Cytokine inhibitors iTherX Pharmaceuticals Inc. (US) 2011-04-05 US disclosed
US-7897599-B2 Cytokine inhibitors iTherX Pharmaceuticals Inc. (US) 2011-03-01 US disclosed
US-20100273797-A1 ALPHA-KETOAMIDES AND DERIVATIVES THEREOF ITHERX PHARMACEUTICALS, INC. 2010-10-28 US disclosed
US-7749999-B2 Alpha-ketoamides and derivatives thereof ITHERX PHARMACEUTICALS, INC. (US) 2010-07-06 US disclosed
US-20100093734-A1 CYTOKINE INHIBITORS ITHERX PHARMACEUTICALS, INC. (US) 2010-04-15 US disclosed
US-20100093735-A1 CYTOKINE INHIBITORS ITHERX PHARMACEUTICALS, INC. (US) 2010-04-15 US disclosed
WO-2007058990-A2 THERAPY USING CYTOKINE INHIBITORS KEMIA, INC. (US) 2007-05-24 WO disclosed
US-20050107399-A1 Cytokine inhibitors KEMIA, INC. 2005-05-19 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 (4 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-20050107399-A1 Cytokine inhibitors TNF, IL1RN, IL1A MAPK14 371/4885PLK1 1777/4885GSK3A 1183/4885
US-20100093734-A1 CYTOKINE INHIBITORS TNF, IL1RN, IL1A MAPK14 371/4885PLK1 1777/4885GSK3A 1183/4885
US-20100273797-A1 ALPHA-KETOAMIDES AND DERIVATIVES THEREOF TNF, IL1A, IL1B MAPK14 696/4885PLK1 3882/4885GSK3A 326/4885
US-20100093735-A1 CYTOKINE INHIBITORS TNF, IL1RN, IL1A MAPK14 371/4885PLK1 1777/4885GSK3A 1183/4885

“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.