SCHEMBL8217458

SCHEMBL8217458

CC(C)CC(C(=O)O)(C(=O)O)N(C)Cc1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 1/20 0.46
KMT2A Q03164 5/20 0.45
MEN1 O00255 4/20 0.45
NPC1 O15118 2/20 0.45
RAB9A P51151 2/20 0.45
CA12 O43570 1/20 0.45
CA9 Q16790 1/20 0.45
RIPK1 Q13546 1/20 0.43
TSHR P16473 2/20 0.41
ALDH1A1 P00352 1/20 0.41
ADRA2B P18089 1/20 0.41
ADRA2C P18825 1/20 0.41
SLC6A2 P23975 1/20 0.41
HTR2A P28223 1/20 0.41
SLC6A4 P31645 1/20 0.41
ADRA1A P35348 1/20 0.41
OPRK1 P41145 1/20 0.41
SLC6A3 Q01959 1/20 0.41
KCNH2 Q12809 1/20 0.41
ALOX5 P09917 1/20 0.40

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
SCHEMBL10352835 0.77 RIPK1 (0.50) KMT2AMEN1NPC1RAB9ACA12
SCHEMBL11051641 0.75 MAPT (0.40) KMT2AMEN1TSHRALDH1A1OPRK1
SCHEMBL4628462 0.73 KMT2A (0.51) KMT2AMEN1NPC1RAB9ACA12
SCHEMBL7195198 0.71 AKT1 (0.43) KMT2AMEN1NPC1RAB9ACA12
SCHEMBL6158106 0.69 SMN1; SMN2 (0.48) HPGDKMT2AMEN1NPC1RAB9A
SCHEMBL28273624 0.69 TSHR (0.56) NPC1RAB9ACA12CA9TSHR
SCHEMBL31481619 0.69 TSHR (0.56) KMT2AMEN1NPC1RAB9ACA12
SCHEMBL27138796 0.69 RIPK1 (0.47) KMT2AMEN1NPC1RAB9ACA12
SCHEMBL10889783 0.69 RIPK1 (0.47) KMT2AMEN1NPC1RAB9ACA12
SCHEMBL28997309 0.68 HIF1A (0.52) KMT2AMEN1NPC1RAB9ACA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0956033-A4 TOTAL SYNTHESIS OF THE AMINO HIP ANALOGUE OF DIDEMNIN A UNIV ILLINOIS (US) 2000-06-21 EP disclosed
EP-0956033-A1 TOTAL SYNTHESIS OF THE AMINO HIP ANALOGUE OF DIDEMNIN A THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 1999-11-17 EP disclosed
WO-1998017302-A1 TOTAL SYNTHESIS OF THE AMINO HIP ANALOGUE OF DIDEMNIN A THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 1998-04-30 WO disclosed