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Compound Detail

CHEMBL4862963

BAVDEGALUTAMIDE
Phase I
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Phase I
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862963
Name BAVDEGALUTAMIDE
Phase Phase I
Structure Type MOL
InChI Key CLCTZVRHDOAUGJ-SYVGMNBRSA-N

Known Names

Arv-110 ARV-110 (PROTAC) ARV110 Bavdegalutamide
4
Targets
15
Activities
2
Assay Types
30
PK Parameters
20
Publications
4
Known Names
4
Indications

Molecular Properties

812.3
MW (Da)
3.70
ALogP
12
HBA
2
HBD
181.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -lutamide
USAN Year 2021

Extended Properties

Molecular Formula C41H43ClFN9O6
MW 812.30
Aromatic Rings 3
Heavy Atoms 58
NP-Likeness -1.44

Indications

Neoplasms Prostatic Neoplasms Prostatic Neoplasms Prostatic Neoplasms, Castration-Resistant

Activity Summary

IC50 13 meas. best 7.79
EC50 2 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 8.44 8.35 3.6 2
VCaP
CHEMBL4296508
 IC50 7.79 7.252 16.2 5
LNCaP
CHEMBL612518
 IC50 7.73 7.306 18.5 5
CWR22R
CHEMBL612657
 IC50 6.5 6.1367 316.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 2272.0 ng.hr.mL-1 Rattus norvegicus
AUC 3595.0 ng.hr.mL-1 Rattus norvegicus
AUC 12345.0 ng.hr.mL-1 Rattus norvegicus
AUC 12515.0 ng.hr.mL-1 Rattus norvegicus
AUC 23022.0 ng.hr.mL-1 Rattus norvegicus
AUC 23274.0 ng.hr.mL-1 Rattus norvegicus
AUC 11740.0 ng.hr.mL-1 Rattus norvegicus
AUC 11881.0 ng.hr.mL-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.9 mL.min-1.kg-1 Mus musculus
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
CL 4.7 mL.min-1.kg-1 Canis lupus familiaris
CL 1.78 mL.min-1.kg-1 Rattus norvegicus
Cmax 344.7 nM Rattus norvegicus
Cmax 603.23 nM Rattus norvegicus
Cmax 1036.56 nM Rattus norvegicus
Cmax 551.52 nM Rattus norvegicus
F 52.0 % Rattus norvegicus
F 23.83 % Rattus norvegicus
F 37.89 % Mus musculus
F 65.0 % Mus musculus
F 51.0 % Rattus norvegicus
F 14.0 % Canis lupus familiaris
F 5.62 % Rattus norvegicus
F 20.97 % Rattus norvegicus
F 10.75 % Rattus norvegicus
T1/2 12.0 hr Rattus norvegicus
T1/2 27.1 hr Rattus norvegicus
T1/2 13.0 hr Mus musculus
T1/2 9.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 3.6 nM 8.44 Induction of androgen receptor degradation in human VCaP cells incubated for 24 ... 37382562
Androgen receptor EC50 = 5.5 nM 8.26 Induction of androgen receptor degradation in human LNCaP cells incubated for 24... 37382562
VCaP IC50 = 16.2 nM 7.79 Growth inhibition in human VCaP cells 37683104
LNCaP IC50 = 18.5 nM 7.73 Growth inhibition in human LNCaP cells assessed as reduction in cell viability 37683104
VCaP IC50 = 30.4 nM 7.52 Growth inhibition of human VCaP cells assessed as cell viability by WST-8 assay 34473519
LNCaP IC50 = 32.0 nM 7.5 Growth inhibition in human LNCaP cells incubated for 4 days by WST-8 assay 37382562
LNCaP IC50 = 33.1 nM 7.48 Growth inhibition of human LNCaP cells carrying AR T878A mutant assessed as cell... 34473519
VCaP IC50 = 41.0 nM 7.39 Growth inhibition in human VCaP cells incubated for 4 days by WST-8 assay 37382562
LNCaP IC50 = 124.0 nM 6.91 Antiproliferative activity against AR positive human LNCaP cells assessed inhibi... 38530938
LNCaP IC50 = 124.0 nM 6.91 Antiproliferative activity against human LNCaP cells assessed as cell growth inh... 38477974
VCaP IC50 = 125.0 nM 6.9 Antiproliferative activity against human VCaP cells assessed as cell growth inhi... 38477974
VCaP IC50 = 219.0 nM 6.66 Antiproliferative activity against AR positive human VCaP cells assessed inhibit... 38530938
CWR22R IC50 = 316.0 nM 6.5 Antiproliferative activity against AR positive human 22Rv1 cells assessed inhibi... 38530938
CWR22R IC50 = 316.0 nM 6.5 Antiproliferative activity against human 22Rv1 cells assessed as cell growth inh... 38477974
CWR22R IC50 = 3900.0 nM 5.41 Antiproliferative activity against AR/AR-V7 positive human 22Rv1 cells assessed ... 38512060

Literature References

PubMed DOI Target Context # Activities
39072617 10.1021/acs.jmedchem.4c01104 ADMET 26
39078401 10.1021/acs.jmedchem.4c01017 ADMET 13
37683104 10.1021/acs.jmedchem.3c01264 ADMET 8
38530938 10.1021/acs.jmedchem.3c01789 Unchecked 6
34473519 10.1021/acs.jmedchem.1c00900 Protein cereblon/Androgen receptor 5
37382562 10.1021/acs.jmedchem.3c00405 ADMET 4
37382562 10.1021/acs.jmedchem.3c00405 Androgen receptor 4
37229829 10.1016/j.ejmech.2023.115447 Unchecked 4
39271471 10.1021/acs.jmedchem.4c01235 No relevant target 4
39072617 10.1021/acs.jmedchem.4c01104 Melanin 3
37708797 10.1016/j.ejmech.2023.115793 Protein cereblon/Androgen receptor 3
36682291 10.1016/j.ejmech.2023.115086 Androgen receptor 3
37382562 10.1021/acs.jmedchem.3c00405 LNCaP 2
36682291 10.1016/j.ejmech.2023.115086 LAPC4 2
37382562 10.1021/acs.jmedchem.3c00405 VCaP 2
36566716 10.1016/j.ejmech.2022.115037 Androgen receptor 2
37403870 10.1021/acs.jmedchem.3c00550 Androgen receptor 2
37683104 10.1021/acs.jmedchem.3c01264 VCaP 2
37683104 10.1021/acs.jmedchem.3c01264 Protein cereblon/Androgen receptor 2
32858471 10.1016/j.ejmech.2020.112698 Androgen receptor 2

Data from ChEMBL 36 via Core Engine