SCHEMBL25323362

SCHEMBL25323362

CC1CCC(c2ccc(CCN(C)C)cc2)NC1.[BH4-].[Na+]

nearest known ligand 0.41

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

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 11)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 6/20 0.41
TAAR1 Q96RJ0 3/20 0.39
CHIT1 Q13231 1/20 0.32
CHIA Q9BZP6 1/20 0.32
NUDT1 P36639 1/20 0.30
SPHK1 Q9NYA1 1/20 0.30
S1PR2 O95136 1/20 0.30
S1PR4 O95977 1/20 0.30
S1PR1 P21453 1/20 0.30
S1PR3 Q99500 1/20 0.30
S1PR5 Q9H228 1/20 0.30

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
SCHEMBL30551760 1.00 HRH3 (0.41) HRH3TAAR1CHIT1CHIANUDT1
SCHEMBL24365618 0.97 HRH3 (0.43) HRH3TAAR1CHIT1CHIANUDT1
SCHEMBL24364832 0.97 HRH3 (0.43) HRH3TAAR1CHIT1CHIANUDT1
SCHEMBL25322649 0.84 HRH3 (0.41) HRH3TAAR1
SCHEMBL30551798 0.81 TAAR1 (0.43) HRH3TAAR1
SCHEMBL25319729 0.81 TAAR1 (0.43) HRH3TAAR1
SCHEMBL24364264 0.81 TAAR1 (0.43) HRH3TAAR1
SCHEMBL24365996 0.77 ESR1 (0.44) HRH3
SCHEMBL29327328 0.76 TAAR1 (0.40) HRH3TAAR1CHIT1CHIA
SCHEMBL24364795 0.76 ESR2 (0.33) S1PR2S1PR4S1PR1S1PR3S1PR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023146990-A1 COMPOUNDS AND METHODS OF USE TANGO THERAPEUTICS, INC. (US) 2023-08-03 WO disclosed