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Compound Detail

CHEMBL2103835

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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2103835
Phase Preclinical
Structure Type MOL
InChI Key DASWEROEPLKSEI-UIJRFTGLSA-N
17
Targets
22
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

718.0
MW (Da)
3.53
ALogP
8
HBA
4
HBD
149.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H67N5O7
MW 717.99
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 0.63

Activity Summary

IC50 20 meas. best 10.17
EC50 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK-293T
CHEMBL3706568
 IC50 10.17 10.17 0.1 1
MES-SA
CHEMBL614343
 IC50 10.02 10.02 0.1 1
H3396
CHEMBL613839
 IC50 10.0 10.0 0.1 1
KB
CHEMBL398
 IC50 9.72 9.72 0.2 1
U-87 MG
CHEMBL614247
 EC50 9.7 9.7 0.2 1
MDA-MB-231
CHEMBL400
 IC50 9.6 9.6 0.2 1
A549
CHEMBL392
 EC50 9.3 9.3 0.5 1
DU-145
CHEMBL613508
 IC50 9.26 9.235 0.6 2
A549
CHEMBL392
 IC50 9.23 9.06 0.6 2
SK-OV-3
CHEMBL614925
 IC50 9.18 9.18 0.7 1
LNCaP
CHEMBL612518
 IC50 9.15 9.125 0.7 2
HeLa
CHEMBL399
 IC50 9.0 8.98 1.0 2
L1210
CHEMBL386
 IC50 8.68 8.68 2.1 1
NCI-H524
CHEMBL2366342
 IC50 8.43 8.43 3.7 1
HGC-27
CHEMBL1075463
 IC50 8.14 8.14 7.2 1
MKN-45
CHEMBL614354
 IC50 7.97 7.97 10.7 1
NUGC-4
CHEMBL613519
 IC50 7.96 7.96 11.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 7.05 7.05 88.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens
CL 24.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK-293T IC50 = 0.068 nM 10.17 Cytotoxicity against HEK293T cells assessed as inhibition in cell growth 33974423
MES-SA IC50 = 0.096 nM 10.02 Cytotoxicity against human MES-SA cells assessed as inhibition in cell growth 33974423
H3396 IC50 = 0.1 nM 10.0 Cytotoxicity against human H3396 cells assessed as inhibition of cell growth inc... 39068862
KB IC50 = 0.19 nM 9.72 Antiproliferative activity against human KB cells after 4 days by XTT assay 23845743
U-87 MG EC50 = 0.2 nM 9.7 Antiproliferative activity against human U87 cells after 72 hrs by MTS assay 28972755
MDA-MB-231 IC50 = 0.25 nM 9.6 Antiproliferative activity against human MDA-MB-231 cells after 4 days by XTT as... 23845743
A549 EC50 = 0.5 nM 9.3 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 28972755
DU-145 IC50 = 0.55 nM 9.26 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 36327103
A549 IC50 = 0.59 nM 9.23 Antiproliferative activity against human A549 cells after 4 days by XTT assay 23845743
DU-145 IC50 = 0.62 nM 9.21 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 36327103
SK-OV-3 IC50 = 0.66 nM 9.18 Cytotoxicity against human SKOV3 cells after 2 days by cell titer 96 aqueous one... 29454703
LNCaP IC50 = 0.71 nM 9.15 Cytotoxicity against human LNCaP cells assessed as reduction in cell viability i... 36327103
LNCaP IC50 = 0.79 nM 9.1 Cytotoxicity against human LNCaP cells assessed as reduction in cell viability i... 36327103
HeLa IC50 = 1.0 nM 9.0 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 36327103
HeLa IC50 = 1.1 nM 8.96 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 36327103
A549 IC50 = 1.3 nM 8.89 Cytotoxicity against human A549 cells after 2 days by cell titer 96 aqueous one ... 29454703
L1210 IC50 = 2.1 nM 8.68 Cytotoxicity against mouse L1210 cells after 2 days by cell titer 96 aqueous one... 29454703
NCI-H524 IC50 = 3.7 nM 8.43 Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun... 30735385
HGC-27 IC50 = 7.18 nM 8.14 Cytotoxicity against KK-LC-1-negative human HGC-27 cells incubated for 72 hrs by... 35932567
MKN-45 IC50 = 10.7 nM 7.97 Cytotoxicity against KK-LC-1-positive human MKN-45 cells incubated for 72 hrs by... 35932567

Literature References

PubMed DOI Target Context # Activities
34797052 10.1021/acs.jmedchem.1c01157 ADMET 6
35932567 10.1016/j.ejmech.2022.114617 MKN-45 3
34797052 10.1021/acs.jmedchem.1c01157 CWR22R 2
34797052 10.1021/acs.jmedchem.1c01157 PC-3 2
36327103 10.1021/acs.jmedchem.2c01423 HeLa 2
36327103 10.1021/acs.jmedchem.2c01423 LNCaP 2
36327103 10.1021/acs.jmedchem.2c01423 DU-145 2
35932567 10.1016/j.ejmech.2022.114617 NUGC-4 2
28211277 10.1021/acs.jnatprod.6b01006 DU-145 1
28895394 10.1021/acs.jnatprod.7b00237 SF-268 1
28895394 10.1021/acs.jnatprod.7b00237 MCF7 1
39068862 10.1016/j.ejmech.2024.116709 H3396 1
28211277 10.1021/acs.jnatprod.6b01006 SF-268 1
28211277 10.1021/acs.jnatprod.6b01006 NCI-H460 1
28211277 10.1021/acs.jnatprod.6b01006 KM-20L2 1
25431858 10.1021/jm501649k NCI-N87 1
25431858 10.1021/jm501649k MDA-MB-361 1
25431858 10.1021/jm501649k Hepatocyte 1
23845743 10.1016/j.ejmech.2013.06.037 KB 1
23845743 10.1016/j.ejmech.2013.06.037 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine