SCHEMBL3528430

SCHEMBL3528430

CC(C)Oc1cccc(C2(C(C#N)C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)c1

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.46
ALOX15 P16050 1/20 0.46
ATM Q13315 1/20 0.44
TACR1 P25103 1/20 0.40
OPRD1 P41143 1/20 0.40
OPRK1 P41145 1/20 0.40
JAK2 O60674 9/20 0.39
JAK1 P23458 9/20 0.39
MEN1 O00255 1/20 0.39
GAA P10253 1/20 0.39
HTT P42858 1/20 0.39
KMT2A Q03164 1/20 0.39
EGLN2 Q96KS0 1/20 0.38
HSD17B10 Q99714 1/20 0.38
MGLL Q99685 1/20 0.37
GPR119 Q8TDV5 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
SCHEMBL3525689 0.89 KDM4E (0.41) TSHRALOX15ATMTACR1OPRD1
SCHEMBL3526007 0.89 KMT2A (0.46) TSHRALOX15ATMTACR1OPRD1
SCHEMBL3526905 0.87 TSHR (0.46) TSHRALOX15ATMTACR1OPRD1
SCHEMBL16565388 0.87 TSHR (0.53) TSHRALOX15ATMTACR1OPRD1
SCHEMBL13543115 0.86 JAK2 (0.46) TSHRALOX15ATMTACR1OPRD1
SCHEMBL3527253 0.85 TSHR (0.44) TSHRALOX15ATMTACR1OPRD1
SCHEMBL3528504 0.81 NPC1 (0.47) TSHRALOX15ATMOPRD1OPRK1
SCHEMBL3526813 0.81 TSHR (0.44) TSHRALOX15ATMOPRD1OPRK1
SCHEMBL3529207 0.80 TACR1 (0.45) TSHRALOX15ATMTACR1JAK2
SCHEMBL3526220 0.80 KMT2A (0.43) TSHRALOX15ATMTACR1OPRD1

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-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 US disclosed
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 US disclosed
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 US disclosed
US-20060229336-A1 Ccr5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORPORATION 2006-10-12 US disclosed
EP-1569646-A2 PIPERIDINE DERIVATIVES AS CCR5 ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2005-09-07 EP disclosed
WO-2004054974-A2 PIPERIDINE DERIVATIVES AS CCR5 ANTAGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2004-07-01 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-20060229336-A1 Ccr5 antagonists as therapeutic agents CCR5, CCR1, CXCR3 TSHR 2546/4885ALOX15 1639/4885ATM 2136/4885

“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.