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Compound Detail

CHEMBL4171228

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171228
Phase Preclinical
Structure Type MOL
InChI Key AEANZCXROGPSBY-UHFFFAOYSA-N
25
Targets
45
Activities
3
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
5.92
ALogP
6
HBA
1
HBD
89.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N5O2
MW 435.49
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 21 meas. best 8.14
Kd 15 meas. best 9.16
Ki 9 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 9.16 9.0 0.7 3
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 9.05 8.7867 0.9 3
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 8.85 8.1225 1.4 4
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.74 8.5067 1.8 3
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 8.59 8.295 2.6 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 8.26 8.03 5.5 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.14 7.7467 7.2 3
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 8.11 7.99 7.8 3
MV4-11
CHEMBL613835
 IC50 7.58 7.58 26.0 1
MDA-MB-157
CHEMBL1075496
 IC50 7.41 7.41 39.0 1
MOLM-13
CHEMBL3706572
 IC50 7.28 7.28 53.0 1
MDA-MB-453
CHEMBL614334
 IC50 6.73 6.73 188.0 1
MDA-MB-361
CHEMBL614129
 IC50 6.72 6.72 189.0 1
MDA-MB-231
CHEMBL400
 IC50 6.61 6.61 244.0 1
HCC38
CHEMBL1075460
 IC50 6.54 6.54 285.0 1
Unchecked
CHEMBL612545
 IC50 6.5 6.5 319.0 1
BT-549
CHEMBL614072
 IC50 6.39 6.39 410.0 1
BT-474
CHEMBL614529
 IC50 6.36 6.36 434.0 1
CREB-binding protein
CHEMBL5747
 Kd 6.28 6.28 520.0 1
Histone acetyltransferase p300
CHEMBL3784
 Kd 6.26 6.26 550.0 1
SUM149PT
CHEMBL4296497
 IC50 6.22 6.22 601.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.99 5.99 1018.0 1
HCC1395
CHEMBL1075454
 IC50 5.91 5.91 1233.0 1
Chromatin remodeling regulator CECR2
CHEMBL3108639
 Kd 5.8 5.8 1600.0 1
HCC70
CHEMBL1075461
 IC50 5.79 5.79 1623.0 1
HCC1954
CHEMBL1075459
 IC50 5.79 5.79 1604.0 1
MDA-MB-436
CHEMBL4296465
 IC50 5.77 5.77 1698.0 1
BT-20
CHEMBL613870
 IC50 5.77 5.77 1713.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 IC50 5.41 5.41 3900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6343.0 ng.hr.mL-1 Rattus norvegicus
AUC 3688.8 ng.hr.mL-1 Mus musculus
AUC 9135.0 ng.hr.mL-1 Mus musculus
AUC 29547.0 ng.hr.mL-1 Rattus norvegicus
CL 13.17 mL.min-1.kg-1 Rattus norvegicus
CL 22.67 mL.min-1.kg-1 Mus musculus
CL 14.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 2257.46 nM Mus musculus
Cmax 16838.5 nM Rattus norvegicus
F 93.0 % Rattus norvegicus
F 50.0 % Mus musculus
T1/2 2.4 hr Rattus norvegicus
T1/2 0.5 hr Mus musculus
T1/2 1.6 hr Mus musculus
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 2.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Kd = 0.69 nM 9.16 Binding affinity to human partial length BRD3 bromodomain 2 (G306 to P416 residu... 28463487
Bromodomain-containing protein 3 Kd = 0.73 nM 9.14 Binding affinity to human partial length BRD3 bromodomain 1/2 (P24 to P416 resid... 28463487
Bromodomain-containing protein 2 Kd = 0.9 nM 9.05 Binding affinity to human partial length BRD2 bromodomain 2 isoform 1 (349 to 46... 28463487
Bromodomain-containing protein 2 Kd = 1.1 nM 8.96 Binding affinity to human partial length BRD2 bromodomain 1/2 isoform 1 (K71 to ... 28463487
Bromodomain-containing protein 4 Ki = 1.4 nM 8.85 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 Kd = 1.8 nM 8.74 Binding affinity to human partial length BRD4 bromodomain 1/2 long isoform (N44 ... 28463487
Bromodomain-containing protein 3 Kd = 2.0 nM 8.7 Binding affinity to human partial length BRD3 bromodomain 1 (P24 to E144 residue... 28463487
Bromodomain-containing protein 4 Kd = 2.0 nM 8.7 Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 t... 28463487
Bromodomain-containing protein 3 Ki = 2.6 nM 8.59 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Kd = 4.5 nM 8.35 Binding affinity to human partial length BRD2 bromodomain 1 long isoform (72 to ... 28463487
Bromodomain testis-specific protein Kd = 5.5 nM 8.26 Binding affinity to human partial length BRDT bromodomain 2 isoform b (K250 to E... 28463487
Bromodomain-containing protein 4 IC50 = 7.2 nM 8.14 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 2 Ki = 7.8 nM 8.11 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 8.2 nM 8.09 Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1... 30015487
Bromodomain-containing protein 4 Ki = 8.2 nM 8.09 Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-ta... 28463487
Bromodomain-containing protein 4 Kd = 8.4 nM 8.08 Binding affinity to recombinant human BRD4 bromodomain 1 (44 to 168 residues) by... 28463487
Bromodomain-containing protein 2 Ki = 8.7 nM 8.06 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain testis-specific protein Kd = 9.7 nM 8.01 Binding affinity to human partial length BRDT bromodomain 1/2 isoform b (K250 to... 28463487
Bromodomain-containing protein 3 Ki = 10.0 nM 8.0 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain testis-specific protein Kd = 15.0 nM 7.82 Binding affinity to human partial length BRDT bromodomain 1 isoform b (N21 to E1... 28463487

Literature References

PubMed DOI Target Context # Activities
28463487 10.1021/acs.jmedchem.7b00193 Mus musculus 12
28463487 10.1021/acs.jmedchem.7b00193 Rattus norvegicus 9
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 4 7
28463487 10.1021/acs.jmedchem.7b00193 ADMET 3
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 2 3
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 3 3
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain testis-specific protein 3
28463487 10.1021/acs.jmedchem.7b00193 Unchecked 3
28463487 10.1021/acs.jmedchem.7b00193 MV4-11 3
28463487 10.1021/acs.jmedchem.7b00193 Protein polybromo-1 2
30015487 10.1021/acs.jmedchem.8b00483 Bromodomain-containing protein 4 2
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 8 2
28463487 10.1021/acs.jmedchem.7b00193 MDA-MB-231 2
28463487 10.1021/acs.jmedchem.7b00193 Chromatin remodeling regulator CECR2 1
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 9 1
28463487 10.1021/acs.jmedchem.7b00193 Bromodomain-containing protein 7 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
28463487 10.1021/acs.jmedchem.7b00193 ATPase family AAA domain-containing protein 2B 1
28463487 10.1021/acs.jmedchem.7b00193 ATPase family AAA domain-containing protein 2 1
28463487 10.1021/acs.jmedchem.7b00193 Histone acetyltransferase p300 1

Data from ChEMBL 36 via Core Engine