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Compound Detail

CHEMBL4782637

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CCCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782637
Phase Preclinical
Structure Type MOL
InChI Key FYMZPUFVVDFKNT-DTZJQPMISA-N
16
Targets
19
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

795.2
MW (Da)
9.76
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H74N4O4
MW 795.17
Aromatic Rings 3
Heavy Atoms 58
NP-Likeness 0.01

Activity Summary

EC50 19 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FaDu
CHEMBL612250
 EC50 5.82 5.82 1500.0 1
Hep 3B2
CHEMBL4296437
 EC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 EC50 5.54 5.1875 2900.0 4
TF-1
CHEMBL612552
 EC50 5.28 5.28 5200.0 1
HepG2
CHEMBL395
 EC50 5.27 5.27 5400.0 1
BT-474
CHEMBL614529
 EC50 5.16 5.16 7000.0 1
T47D
CHEMBL614361
 EC50 5.05 5.05 9000.0 1
DU-145
CHEMBL613508
 EC50 5.03 5.03 9300.0 1
MDA-MB-361
CHEMBL614129
 EC50 5.0 5.0 9900.0 1
T84
CHEMBL613531
 EC50 4.97 4.97 10600.0 1
MDA-MB-231
CHEMBL400
 EC50 4.96 4.96 10900.0 1
KOPN-8
CHEMBL4296456
 EC50 4.96 4.96 11100.0 1
NALM-6
CHEMBL614187
 EC50 4.96 4.96 11100.0 1
VCaP
CHEMBL4296508
 EC50 4.74 4.74 18100.0 1
HCC1954
CHEMBL1075459
 EC50 4.7 4.7 19800.0 1
MCF7
CHEMBL387
 EC50 4.61 4.61 24400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FaDu EC50 = 1500.0 nM 5.82 Antiproliferative activity against human FADU cells assessed as growth inhibitio... 31047753
Hep 3B2 EC50 = 2200.0 nM 5.66 Antiproliferative activity against human Hep3B cells assessed as growth inhibiti... 31047753
Unchecked EC50 = 2900.0 nM 5.54 Antiproliferative activity against human BTTR cells assessed as growth inhibitio... 31047753
Unchecked EC50 = 3500.0 nM 5.46 Antiproliferative activity against human CEMTL cells assessed as growth inhibiti... 31047753
TF-1 EC50 = 5200.0 nM 5.28 Antiproliferative activity against human TF1 cells assessed as growth inhibition... 31047753
HepG2 EC50 = 5400.0 nM 5.27 Antiproliferative activity against human HepG2 cells assessed as growth inhibiti... 31047753
BT-474 EC50 = 7000.0 nM 5.16 Antiproliferative activity against human BT-474 cells assessed as growth inhibit... 31047753
T47D EC50 = 9000.0 nM 5.05 Antiproliferative activity against human T47D cells assessed as growth inhibitio... 31047753
DU-145 EC50 = 9300.0 nM 5.03 Antiproliferative activity against human DU145 cells assessed as growth inhibiti... 31047753
MDA-MB-361 EC50 = 9900.0 nM 5.0 Antiproliferative activity against human MDA-MB-361 cells assessed as growth inh... 31047753
T84 EC50 = 10600.0 nM 4.97 Antiproliferative activity against human T84 cells assessed as growth inhibition... 31047753
MDA-MB-231 EC50 = 10900.0 nM 4.96 Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... 31047753
KOPN-8 EC50 = 11100.0 nM 4.96 Antiproliferative activity against human KOPN-8 cells assessed as growth inhibit... 31047753
NALM-6 EC50 = 11100.0 nM 4.96 Antiproliferative activity against human NALM6 cells assessed as growth inhibiti... 31047753
Unchecked EC50 = 12200.0 nM 4.91 Antiproliferative activity against human Til1 cells assessed as growth inhibitio... 31047753
Unchecked EC50 = 14300.0 nM 4.84 Antiproliferative activity against human M229 cells assessed as growth inhibitio... 31047753
VCaP EC50 = 18100.0 nM 4.74 Antiproliferative activity against human VCap cells assessed as growth inhibitio... 31047753
HCC1954 EC50 = 19800.0 nM 4.7 Antiproliferative activity against human HCC1954 cells assessed as growth inhibi... 31047753
MCF7 EC50 = 24400.0 nM 4.61 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 31047753

Literature References

PubMed DOI Target Context # Activities
31047753 10.1016/j.bmcl.2019.04.041 Unchecked 4
31047753 10.1016/j.bmcl.2019.04.041 BT-474 1
31047753 10.1016/j.bmcl.2019.04.041 HCC1954 1
31047753 10.1016/j.bmcl.2019.04.041 MCF7 1
31047753 10.1016/j.bmcl.2019.04.041 MDA-MB-231 1
31047753 10.1016/j.bmcl.2019.04.041 MDA-MB-361 1
31047753 10.1016/j.bmcl.2019.04.041 T47D 1
31047753 10.1016/j.bmcl.2019.04.041 HepG2 1
31047753 10.1016/j.bmcl.2019.04.041 Hep 3B2 1
31047753 10.1016/j.bmcl.2019.04.041 KOPN-8 1
31047753 10.1016/j.bmcl.2019.04.041 NALM-6 1
31047753 10.1016/j.bmcl.2019.04.041 TF-1 1
31047753 10.1016/j.bmcl.2019.04.041 DU-145 1
31047753 10.1016/j.bmcl.2019.04.041 VCaP 1
31047753 10.1016/j.bmcl.2019.04.041 T84 1
31047753 10.1016/j.bmcl.2019.04.041 FaDu 1

Data from ChEMBL 36 via Core Engine