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Compound Detail

CHEMBL3987016

MIVEBRESIB
🧪 Phase II
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🧪 Phase II
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3987016
Name MIVEBRESIB
Phase Phase II
Structure Type MOL
InChI Key RDONXGFGWSSFMY-UHFFFAOYSA-N

Known Names

Abbv-075 ABBV075 Mivebresib
21
Targets
50
Activities
4
Assay Types
30
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

459.5
MW (Da)
4.37
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -bresib
USAN Year 2018

Extended Properties

Molecular Formula C22H19F2N3O4S
MW 459.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.28

Indications

Primary Myelofibrosis

Activity Summary

IC50 32 meas. best 9.15
Ki 12 meas. best 9.02
EC50 3 meas. best 7.89
Kd 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.15 8.125 0.7 14
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 9.02 8.6422 1.0 9
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 9.0 9.0 1.0 1
HT-29
CHEMBL384
 IC50 8.73 8.73 1.8 1
MV4-11
CHEMBL613835
 IC50 8.72 7.94 1.9 2
Bromodomain testis-specific protein
CHEMBL1795185
 Ki 8.66 8.66 2.2 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.52 8.185 3.0 2
HepG2
CHEMBL395
 IC50 8.37 8.37 4.3 1
GES1
CHEMBL4296415
 IC50 8.37 8.37 4.3 1
Kasumi 1
CHEMBL613988
 IC50 8.2 8.2 6.3 1
RS4-11
CHEMBL2366159
 IC50 8.19 8.19 6.4 1
MM1.S
CHEMBL4296471
 IC50 8.19 8.19 6.5 1
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 7.91 7.91 12.2 1
MCF7
CHEMBL387
 IC50 7.91 7.91 12.3 1
MX1
CHEMBL613704
 EC50 7.89 7.89 13.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 EC50 7.7 7.7 20.0 1
Histone acetyltransferase p300
CHEMBL3784
 IC50 7.2 7.2 63.0 1
Histone acetyltransferase p300
CHEMBL3784
 Kd 7.06 7.06 87.0 1
HL-60
CHEMBL383
 IC50 7.05 6.985 90.0 2
HCT-116
CHEMBL394
 IC50 6.26 6.26 550.0 1
Translocator protein
CHEMBL5742
 IC50 6.1 6.1 800.0 1
BXPC-3
CHEMBL614530
 IC50 5.91 5.91 1220.0 1
U-266
CHEMBL2366315
 IC50 5.69 5.69 2030.0 1
Adenosine receptor A2b
CHEMBL255
 IC50 5.58 5.58 2600.0 1
CT26
CHEMBL613866
 IC50 4.32 4.32 48260.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 81.67 mL.min-1.kg-1 Rattus norvegicus
CL 66.67 mL.min-1.kg-1 Rattus norvegicus
CL 138.33 mL.min-1.kg-1 Mus musculus
CL 25.0 mL.min-1.kg-1 Homo sapiens
CL 550.0 mL.min-1.kg-1 Mus musculus
CL 2.333 mL.min-1.kg-1 Homo sapiens
CL 5.5 mL.min-1.kg-1 Macaca mulatta
CL 3.167 mL.min-1.kg-1 Canis lupus familiaris
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.333 mL.min-1.kg-1 Mus musculus
CL 14.5 mL.min-1.kg-1 Homo sapiens
CL 51.67 mL.min-1.kg-1 Macaca mulatta
CL 35.0 mL.min-1.kg-1 Canis lupus familiaris
CL 66.67 mL.min-1.kg-1 Rattus norvegicus
CL 58.33 mL.min-1.kg-1 Mus musculus
CL 38.33 mL.min-1.kg-1 Macaca mulatta
CL 51.67 mL.min-1.kg-1 Canis lupus familiaris
CL 450.0 mL.min-1.kg-1 Rattus norvegicus
CL 316.67 mL.min-1.kg-1 Mus musculus
CL 48.33 mL.min-1.kg-1 Homo sapiens
F 50.0 % Homo sapiens
F 33.0 % Macaca mulatta
F 41.0 % Canis lupus familiaris
F 65.0 % Rattus norvegicus
F 68.0 % Mus musculus
Fu 0.023 - Rattus norvegicus
Fu 0.02 - Mus musculus
T1/2 25.1 hr Homo sapiens
T1/2 4.4 hr Macaca mulatta
T1/2 5.8 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 0.7 nM 9.15 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36599264
Bromodomain-containing protein 4 Ki = 0.952 nM 9.02 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
Bromodomain-containing protein 4 IC50 = 1.0 nM 9.0 Inhibition of BRD4 (unknown origin) 29764756
Bromodomain-containing protein 4 IC50 = 1.0 nM 9.0 Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding t... 32208600
Bromodomain-containing protein 2 Ki = 1.0 nM 9.0 Binding affinity to BRD2 BD1 to BD2 (G73 to A560 residues) (unknown origin) 28949521
Bromodomain-containing protein 4 Ki = 1.4 nM 8.85 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.4 nM 8.85 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 1.5 nM 8.82 Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids)... 29678460
Bromodomain-containing protein 4 Ki = 1.5 nM 8.82 Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 resid... 28949521
HT-29 IC50 = 1.84 nM 8.73 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 36599264
MV4-11 IC50 = 1.9 nM 8.72 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 32208600
Bromodomain-containing protein 4 Ki = 2.09 nM 8.68 TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximate... -
Bromodomain testis-specific protein Ki = 2.2 nM 8.66 Binding affinity to BRDT BD1 to BD2 (N21 to P380 residues) (unknown origin) 28949521
Bromodomain-containing protein 4 IC50 = 2.5 nM 8.6 Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGA... 33214826
Bromodomain-containing protein 4 IC50 = 2.7 nM 8.57 Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding t... 32208600
Bromodomain-containing protein 4 Kd = 3.0 nM 8.52 Binding affinity to BRD4 BD2 (unknown origin) by ITC analysis 38295759
Bromodomain-containing protein 4 IC50 = 3.0 nM 8.52 Inhibition of Alexa647 labelled MS417 binding to his tagged BRD4 BD2 (unknown or... 34731760
Bromodomain-containing protein 4 IC50 = 3.0 nM 8.52 Inhibition of BRD4 (unknown origin) 33460833
Bromodomain-containing protein 4 Ki = 3.5 nM 8.46 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -
Bromodomain-containing protein 4 Ki = 3.5 nM 8.46 Bromodomain Domain Binding Assay: A time-resolved fluorescence resonance energy ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
36599264 10.1016/j.bmc.2022.117152 HepG2 11
28949521 10.1021/acs.jmedchem.7b00746 Mus musculus 9
35714446 10.1016/j.ejmech.2022.114519 Ty-82 8
28949521 10.1021/acs.jmedchem.7b00746 Rattus norvegicus 7
28949521 10.1021/acs.jmedchem.7b00746 Liver 7
28949521 10.1021/acs.jmedchem.7b00746 Unchecked 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
28949521 10.1021/acs.jmedchem.7b00746 ADMET 5
- 10.6019/CHEMBL5058564 HEK-293T 5
35714446 10.1016/j.ejmech.2022.114519 CAPAN-1 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
32453591 10.1021/acs.jmedchem.0c00456 ADMET 4
28949521 10.1021/acs.jmedchem.7b00746 Homo sapiens 4
28314513 10.1016/j.bmc.2017.03.008 Bromodomain-containing protein 4 4
31857846 10.1021/acsmedchemlett.9b00474 ADMET 3
28949521 10.1021/acs.jmedchem.7b00746 Canis familiaris 3
32208600 10.1021/acs.jmedchem.9b01784 Bromodomain-containing protein 4 3
28949521 10.1021/acs.jmedchem.7b00746 Rhesus monkey 3

Data from ChEMBL 36 via Core Engine