SCHEMBL29070866

SCHEMBL29070866

CCC(CC)COC(=O)C(C)(C)N.Cc1ccc(S(=O)(=O)O)cc1

nearest known ligand 0.42

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 19)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 3/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2D6 P10635 4/20 0.37
MAPK1 P28482 1/20 0.37
KMT2A Q03164 6/20 0.36
GAA P10253 1/20 0.36
ALDH1A1 P00352 8/20 0.36
MEN1 O00255 2/20 0.36
MAPT P10636 2/20 0.36
SMN1; SMN2 Q16637 3/20 0.36
RAB9A P51151 1/20 0.35
LMNA P02545 5/20 0.35
KDM4E B2RXH2 2/20 0.35
L3MBTL1 Q9Y468 2/20 0.35
HTT P42858 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
RECQL P46063 1/20 0.34
HSD17B10 Q99714 1/20 0.34
TSHR P16473 1/20 0.34

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
SCHEMBL881371 0.78 TSHR (0.38) ALDH1A1LMNATDP1RECQLHSD17B10
SCHEMBL8410970 0.78 CYP1A2 (0.47) CYP1A2CYP2C9KMT2AGAAALDH1A1
SCHEMBL2546 0.77 LMNA (0.53) CYP1A2CYP2C9CYP2D6MAPK1KMT2A
SCHEMBL29024318 0.77 ALDH1A1 (0.47) CYP1A2CYP2C9CYP2D6MAPK1KMT2A
SCHEMBL4344155 0.76 CYP2D6 (0.41) CYP1A2CYP2C9CYP2D6MAPK1KMT2A
SCHEMBL29070867 0.75 STAT3 (0.41) KMT2AGAAALDH1A1MEN1SMN1; SMN2
Tert-Butylamine SCHEMBL2724638 0.73 ALDH1A1 (0.52) CYP1A2CYP2C9CYP2D6MAPK1KMT2A
SCHEMBL8505195 0.72 ALDH1A1 (0.47) CYP1A2CYP2C9CYP2D6MAPK1KMT2A
SCHEMBL2942435 0.72 CYP2D6 (0.43) CYP1A2CYP2C9CYP2D6MAPK1KMT2A
SCHEMBL757056 0.71 GBA1 (0.53) CYP1A2CYP2C9CYP2D6MAPK1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116332996-B L-ribofuranose type anti-coronavirus compound, and preparation method and application thereof 南京颐媛生物医学研究院有限公司 2025-04-01 CN disclosed
CN-116332996-A Anti-coronavirus compound, preparation method and application thereof 南京颐媛生物医学研究院有限公司 2023-06-27 CN disclosed