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Compound Detail

CHEMBL1221966

PATEAMINE A
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CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](N)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1221966
Name PATEAMINE A
Phase Preclinical
Structure Type MOL
InChI Key DSPNTLCJTJBXTD-IRNRRZNASA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

555.8
MW (Da)
5.66
ALogP
8
HBA
1
HBD
94.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H45N3O4S
MW 555.79
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 1.50

Activity Summary

IC50 6 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RKO
CHEMBL614879
 IC50 9.42 9.42 0.4 1
HaCaT
CHEMBL614392
 IC50 9.38 9.38 0.4 1
ADMET
CHEMBL612558
 IC50 9.3 9.3 0.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.22 9.22 0.6 1
HeLa
CHEMBL399
 IC50 9.14 9.14 0.7 1
Jurkat
CHEMBL397
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RKO IC50 = 0.38 nM 9.42 Antiproliferative activity against human RKO cells assessed as DNA synthesis lev... 24359706
HaCaT IC50 = 0.42 nM 9.38 Antiproliferative activity against human HaCaT cells assessed as DNA synthesis l... 24359706
ADMET IC50 = 0.5 nM 9.3 Antiproliferative activity against BAEC assessed as DNA synthesis level after 24... 24359706
NON-PROTEIN TARGET IC50 = 0.6 nM 9.22 Antiproliferative activity against human Jurkat T cells assessed as DNA synthesi... 24359706
HeLa IC50 = 0.72 nM 9.14 Antiproliferative activity against human HeLa cells assessed as DNA synthesis le... 24359706
Jurkat IC50 = 4.0 nM 8.4 Immunosuppressive activity in human Jurkat T cells assessed as inhibition of IL-... 24359706

Literature References

PubMed DOI Target Context # Activities
20118940 10.1038/nchembio.304 Unchecked 2
24359706 10.1016/j.bmc.2013.11.046 Jurkat 1
24359706 10.1016/j.bmc.2013.11.046 ADMET 1
24359706 10.1016/j.bmc.2013.11.046 NON-PROTEIN TARGET 1
24359706 10.1016/j.bmc.2013.11.046 HaCaT 1
24359706 10.1016/j.bmc.2013.11.046 RKO 1
24359706 10.1016/j.bmc.2013.11.046 HeLa 1

Data from ChEMBL 36 via Core Engine