SCHEMBL4412545

SCHEMBL4412545

O=C(N[C@H]1CCC2(C[C@@H]1CS(=O)(=O)c1ccccc1)OCCO2)OCc1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.41
GAA P10253 1/20 0.41
CPB1 P15086 2/20 0.41
TSHR P16473 2/20 0.40
KDM1A O60341 1/20 0.38
MAOB P27338 1/20 0.38
EPHX1 P07099 1/20 0.38
PSEN1 P49768 1/20 0.37
PSEN2 P49810 1/20 0.37
APH1B Q8WW43 1/20 0.37
NCSTN Q92542 1/20 0.37
APH1A Q96BI3 1/20 0.37
PSENEN Q9NZ42 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
CTSL P07711 1/20 0.37
CTSB P07858 1/20 0.37
CTSK P43235 1/20 0.37
CA12 O43570 1/20 0.37
CA1 P00915 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
SCHEMBL4412540 1.00 ALDH1A1 (0.41) ALDH1A1GAACPB1TSHRKDM1A
SCHEMBL2994267 0.94 CPB1 (0.38) ALDH1A1GAACPB1TSHRKDM1A
SCHEMBL2994264 0.94 CPB1 (0.38) ALDH1A1GAACPB1TSHRKDM1A
SCHEMBL2994272 0.94 CPB1 (0.38) ALDH1A1GAACPB1TSHRKDM1A
SCHEMBL3427653 0.91 TGM2 (0.40) ALDH1A1GAACPB1TSHRKDM1A
SCHEMBL5854171 0.91 CCR2 (0.39) ALDH1A1GAACPB1TSHRCYP2C9
SCHEMBL3427650 0.91 TGM2 (0.40) ALDH1A1GAACPB1TSHRKDM1A
SCHEMBL5854166 0.91 CCR2 (0.39) ALDH1A1GAACPB1TSHRCYP2C9
SCHEMBL5854162 0.91 CCR2 (0.39) ALDH1A1GAACPB1TSHRCYP2C9
SCHEMBL4464599 0.87 ALDH1A1 (0.46) ALDH1A1GAACPB1TSHRKDM1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1606255-B1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2009-11-11 EP disclosed
EP-2098508-A1 Cyclic derivatives as modulators of chemokine receptor activity Bristol-Myers Squibb Company (US) 2009-09-09 EP disclosed
US-20080114052-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2008-05-15 US disclosed
US-7338947-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB CO. (US) 2008-03-04 US disclosed
US-7183270-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-27 US disclosed
US-20070032541-A1 Cyclic derivatives as modulators of chemokine receptor activity CHERNEY ROBERT J 2007-02-08 US disclosed
US-20040186140-A1 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY 2004-09-23 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-20080114052-A1 CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCL11, CCL2, CCR1 ALDH1A1 1195/4885GAA 4521/4885CPB1 884/4885
US-20040186140-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCL2 ALDH1A1 1039/4885GAA 4563/4885CPB1 925/4885
US-20070032541-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 ALDH1A1 1195/4885GAA 4521/4885CPB1 884/4885

“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.