SCHEMBL1601756

SCHEMBL1601756

CS(=O)(=O)O.NCc1cc(C(F)(F)F)ccc1Br

nearest known ligand 0.41

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MMP1 P03956 2/20 0.38
TAS2R14 Q9NYV8 1/20 0.38
KDM4E B2RXH2 2/20 0.37
ALDH1A1 P00352 1/20 0.37
HPGD P15428 1/20 0.37
HSD17B10 Q99714 1/20 0.37
MAPT P10636 4/20 0.37
CFTR P13569 1/20 0.37
AVPR2 P30518 1/20 0.37
GPR27 Q9NS67 1/20 0.37
XBP1 P17861 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
ACLY P53396 1/20 0.37
KIF11 P52732 2/20 0.36
POLB P06746 1/20 0.36
CA1 P00915 4/20 0.36
CA2 P00918 4/20 0.36
CA12 O43570 1/20 0.36
CA9 Q16790 1/20 0.36
ACP1 P24666 1/20 0.36

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
SCHEMBL12708057 0.87 IDO1 (0.43) TAS2R14KDM4EALDH1A1HPGDHSD17B10
SCHEMBL2928941 0.80 ACLY (0.39) MMP1TAS2R14MAPTAVPR2GPR27
SCHEMBL18586609 0.77 DAO (0.36) MMP1TAS2R14KDM4EALDH1A1HPGD
SCHEMBL17742275 0.77 ESR1 (0.40) TAS2R14MAPTXBP1NPSR1IDO1
SCHEMBL30214792 0.76 KIF11 (0.50) MAPTACLYKIF11CA1CA2
SCHEMBL15820309 0.76 KMT2A (0.40) KDM4EMAPTKIF11POLBCA1
SCHEMBL1601757 0.75 CYP19A1 (0.36) MMP1TAS2R14KDM4EMAPTKIF11
Hydrochloric Acid SCHEMBL1014867 0.75 DDR1 (0.43) KDM4EALDH1A1HPGDHSD17B10DDR1
SCHEMBL142651 0.73 KLF10 (0.40) TAS2R14KDM4EALDH1A1HPGDHSD17B10
SCHEMBL31706466 0.73 IDO1 (0.43) KDM4EALDH1A1HPGDHSD17B10ACLY

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1994015-B1 DIBENZYL AMINE DERIVATIVES AS CETP INHIBITORS PFIZER PROD INC (US) 2013-04-24 EP disclosed
US-8383660-B2 Dibenzyl amine compounds and derivatives PFIZER INC. (US) 2013-02-26 US disclosed
US-7919506-B2 Dibenzyl amine compounds and derivatives PFIZER INC. (US) 2011-04-05 US disclosed
EP-1996564-A1 DIBENZYL AMINE COMPOUNDS AND DERIVATIVES Pfizer Products Incorporated (US) 2008-12-03 EP disclosed
EP-1994015-A1 DIBENZYL AMINE DERIVATIVES AS CETP INHIBITORS Pfizer Products Inc. (US) 2008-11-26 EP disclosed
WO-2007105050-A1 DIBENZYL AMINE COMPOUNDS AND DERIVATIVES PFIZER PRODUCTS INC. (US) 2007-09-20 WO disclosed
WO-2007105049-A1 DIBENZYL AMINE DERIVATIVES AS CETP INHIBITORS PFIZER PRODUCTS INC. (US) 2007-09-20 WO disclosed
US-20070213314-A1 Dibenzyl Amine Compounds and Derivatives PFIZER INC 2007-09-13 US disclosed
US-20070213371-A1 Dibenzyl Amine Compounds and Derivatives PFIZER INC 2007-09-13 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-20070213314-A1 Dibenzyl Amine Compounds and Derivatives APOB, LDLR, CETP MMP1 4521/4885TAS2R14 2832/4885KDM4E 1432/4885
US-20070213371-A1 Dibenzyl Amine Compounds and Derivatives APOB, LDLR, CETP MMP1 4521/4885TAS2R14 2832/4885KDM4E 1432/4885

“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.