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Compound Detail

CHEMBL4755167

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CCCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NC(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 CHEMBL4755167
Phase Preclinical
Structure Type MOL
InChI Key FVUATCQEHVLALU-KIFDVHALSA-N
17
Targets
20
Activities
1
Assay Types
3
PK Parameters
18
Publications
0
Known Names

Molecular Properties

781.1
MW (Da)
9.71
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H72N4O4
MW 781.14
Aromatic Rings 3
Heavy Atoms 57
NP-Likeness -0.05

Activity Summary

EC50 20 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FaDu
CHEMBL612250
 EC50 6.17 6.17 670.0 1
NALM-6
CHEMBL614187
 EC50 6.11 6.11 770.0 1
Hep 3B2
CHEMBL4296437
 EC50 6.06 6.06 870.0 1
Unchecked
CHEMBL612545
 EC50 5.89 5.3475 1300.0 4
BT-474
CHEMBL614529
 EC50 5.57 5.57 2700.0 1
HepG2
CHEMBL395
 EC50 5.55 5.55 2800.0 1
HCC1954
CHEMBL1075459
 EC50 5.52 5.52 3000.0 1
TF-1
CHEMBL612552
 EC50 5.5 5.5 3200.0 1
KOPN-8
CHEMBL4296456
 EC50 5.44 5.44 3600.0 1
DU-145
CHEMBL613508
 EC50 5.31 5.31 4900.0 1
T47D
CHEMBL614361
 EC50 5.21 5.21 6200.0 1
MDA-MB-361
CHEMBL614129
 EC50 5.17 5.17 6800.0 1
MDA-MB-231
CHEMBL400
 EC50 5.14 5.14 7200.0 1
T84
CHEMBL613531
 EC50 5.03 5.03 9300.0 1
VCaP
CHEMBL4296508
 EC50 4.91 4.91 12200.0 1
MCF7
CHEMBL387
 EC50 4.87 4.87 13400.0 1
MOLT-4
CHEMBL614177
 EC50 4.65 4.65 22500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 3970.8 nM Mus musculus
T1/2 39.9 hr Mus musculus
Tmax 15.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FaDu EC50 = 670.0 nM 6.17 Antiproliferative activity against human FADU cells assessed as growth inhibitio... 31047753
NALM-6 EC50 = 770.0 nM 6.11 Antiproliferative activity against human NALM6 cells assessed as growth inhibiti... 31047753
Hep 3B2 EC50 = 870.0 nM 6.06 Antiproliferative activity against human Hep3B cells assessed as growth inhibiti... 31047753
Unchecked EC50 = 1300.0 nM 5.89 Antiproliferative activity against human BTTR cells assessed as growth inhibitio... 31047753
BT-474 EC50 = 2700.0 nM 5.57 Antiproliferative activity against human BT-474 cells assessed as growth inhibit... 31047753
HepG2 EC50 = 2800.0 nM 5.55 Antiproliferative activity against human HepG2 cells assessed as growth inhibiti... 31047753
HCC1954 EC50 = 3000.0 nM 5.52 Antiproliferative activity against human HCC1954 cells assessed as growth inhibi... 31047753
TF-1 EC50 = 3200.0 nM 5.5 Antiproliferative activity against human TF1 cells assessed as growth inhibition... 31047753
KOPN-8 EC50 = 3600.0 nM 5.44 Antiproliferative activity against human KOPN-8 cells assessed as growth inhibit... 31047753
Unchecked EC50 = 3600.0 nM 5.44 Antiproliferative activity against human CEMTL cells assessed as growth inhibiti... 31047753
DU-145 EC50 = 4900.0 nM 5.31 Antiproliferative activity against human DU145 cells assessed as growth inhibiti... 31047753
T47D EC50 = 6200.0 nM 5.21 Antiproliferative activity against human T47D cells assessed as growth inhibitio... 31047753
MDA-MB-361 EC50 = 6800.0 nM 5.17 Antiproliferative activity against human MDA-MB-361 cells assessed as growth inh... 31047753
MDA-MB-231 EC50 = 7200.0 nM 5.14 Antiproliferative activity against human MDA-MB-231 cells assessed as growth inh... 31047753
Unchecked EC50 = 9000.0 nM 5.05 Antiproliferative activity against human Til1 cells assessed as growth inhibitio... 31047753
T84 EC50 = 9300.0 nM 5.03 Antiproliferative activity against human T84 cells assessed as growth inhibition... 31047753
Unchecked EC50 = 9800.0 nM 5.01 Antiproliferative activity against human M229 cells assessed as growth inhibitio... 31047753
VCaP EC50 = 12200.0 nM 4.91 Antiproliferative activity against human VCap cells assessed as growth inhibitio... 31047753
MCF7 EC50 = 13400.0 nM 4.87 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 31047753
MOLT-4 EC50 = 22500.0 nM 4.65 Antiproliferative activity against human MOLT-4 cells assessed as growth inhibit... 31047753

Literature References

PubMed DOI Target Context # Activities
31047753 10.1016/j.bmcl.2019.04.041 ADMET 4
31047753 10.1016/j.bmcl.2019.04.041 Unchecked 4
31047753 10.1016/j.bmcl.2019.04.041 MDA-MB-361 4
31047753 10.1016/j.bmcl.2019.04.041 KOPN-8 2
31047753 10.1016/j.bmcl.2019.04.041 MDA-MB-231 2
31047753 10.1016/j.bmcl.2019.04.041 MCF7 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 HCC1954 1
31047753 10.1016/j.bmcl.2019.04.041 MOLT-4 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
31047753 10.1016/j.bmcl.2019.04.041 BT-474 1

Data from ChEMBL 36 via Core Engine