SCHEMBL6228013

SCHEMBL6228013

CN(C)CCCc1ccccc1Br.Cc1ccc(S(=O)(=O)O)cc1

nearest known ligand 0.51

Known targets — ChEMBL curated mechanism

ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

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
TAAR1 Q96RJ0 1/20 0.51
CA12 O43570 2/20 0.44
CA9 Q16790 2/20 0.44
CA2 P00918 1/20 0.44
LMNA P02545 2/20 0.43
CYP2D6 P10635 2/20 0.43
MAPK1 P28482 2/20 0.43
CYP3A4 P08684 1/20 0.43
THPO P40225 1/20 0.43
ALDH1A1 P00352 2/20 0.43
ALOX15 P16050 1/20 0.43
CYP1A2 P05177 2/20 0.41
CYP2C19 P33261 1/20 0.41
HTR6 P50406 3/20 0.41
KMT2A Q03164 3/20 0.38
RAD52 P43351 1/20 0.38
MEN1 O00255 1/20 0.38
POLB P06746 1/20 0.38
KDM4E B2RXH2 1/20 0.37
MAPT P10636 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
SCHEMBL11135816 0.80 TAAR1 (0.78) TAAR1LMNACYP2D6CYP1A2CYP2C19
Bromide SCHEMBL6322802 0.79 TAAR1 (0.75) TAAR1LMNACYP2D6CYP1A2CYP2C19
SCHEMBL6228015 0.77 CYP2D6 (0.43) CA12CA9CA2LMNACYP2D6
SCHEMBL17179999 0.76 SIGMAR1 (0.62) TAAR1CA12CA9CA2ALOX15
SCHEMBL28780748 0.76 CA12 (0.58) CA12CA9CA2LMNACYP2D6
SCHEMBL24456696 0.75 TAAR1 (0.75) TAAR1LMNA
SCHEMBL10544587 0.75 TAAR1 (0.58) TAAR1CA12CA9CYP3A4ALDH1A1
SCHEMBL28996334 0.75 CA12 (0.53) CA12CA9CA2LMNACYP2D6
SCHEMBL28402844 0.75 MCHR1 (0.55) CA12CA9CA2LMNACYP3A4
SCHEMBL25430629 0.75 CA12 (0.53) CA12CA9CA2LMNACYP2D6

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-6884792-B2 Bretylium compositions and kits and their use in preventing and treating cardiovascular conditions BACANER MARVIN B (US) 2005-04-26 US disclosed
EP-1140054-B1 BRETYLIUM COMPOSITIONS AND KITS, AND THEIR USE IN PREVENTING AND TREATING CARDIOVASCULAR CONDITIONS BACANER MARVIN B (US) 2005-03-16 EP disclosed
US-20030119794-A1 Novel bretylium compositions and kits and their use in preventing and treating cardiovascular conditions BACANER MARVIN B (US) 2003-06-26 US disclosed
US-6482811-B1 Bretylium compositions and kits, and their use in preventing and treating cardio-vascular conditions BACANER MARVIN B (US) 2002-11-19 US disclosed
EP-1140054-A2 BRETYLIUM COMPOSITIONS AND KITS, AND THEIR USE IN PREVENTING AND TREATING CARDIOVASCULAR CONDITIONS Bacaner, Marvin B. (US) 2001-10-10 EP disclosed
WO-2000040232-A2 BRETYLIUM COMPOSITIONS AND KITS, AND THEIR USE IN PREVENTING AND TREATING CARDIOVASCULAR CONDITIONS BACANER MARVIN B (US) 2000-07-13 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-20030119794-A1 Novel bretylium compositions and kits and their use in preventing and treating cardiovascular conditions TNNT2, TNNI3, FABP3 TAAR1 2465/4885CA12 2488/4885CA9 946/4885

“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.