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Compound Detail

CHEMBL1645462

AC-480
Phase I
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Phase I
Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645462
Name AC-480
Phase Phase I
Structure Type MOL
InChI Key LUJZZYWHBDHDQX-QFIPXVFZSA-N

Known Names

Ac-480 AC480 Bms 599626 BMS-599626
11
Targets
18
Activities
2
Assay Types
30
PK Parameters
20
Publications
4
Known Names
3
Indications
3
Mechanisms

Molecular Properties

530.6
MW (Da)
3.86
ALogP
10
HBA
3
HBD
119.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C27H27FN8O3
MW 530.56
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.49

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR Epidermal growth factor receptor ✓ ✓
Receptor protein-tyrosine kinase erbB-2 inhibitor INHIBITOR Receptor tyrosine-protein kinase erbB-2 ✓ ✓
Receptor protein-tyrosine kinase erbB-4 inhibitor INHIBITOR Receptor tyrosine-protein kinase erbB-4 ✓ ✓

Indications

Neoplasms Neoplasms Paraganglioma

Activity Summary

IC50 16 meas. best 7.7
Kd 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 8.52 8.52 3.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.7 7.5667 20.0 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.66 7.6067 22.0 3
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 6.72 6.72 190.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.62 6.62 240.0 1
BT-474
CHEMBL614529
 IC50 6.51 6.51 310.0 1
NCI-N87
CHEMBL614197
 IC50 6.35 6.35 450.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.8 5.36 1600.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.4 5.4 4000.0 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 Kd 5.23 5.23 5927.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.0 5.0 10000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 77992.32 ng.hr.mL-1 Mus musculus
AUC 1538.62 ng.hr.mL-1 Rattus norvegicus
AUC 7427.84 ng.hr.mL-1 Canis lupus familiaris
AUC 1910.02 ng.hr.mL-1 Macaca fascicularis
AUC 7056.45 ng.hr.mL-1 Mus musculus
CL 21.3 mL.min-1.kg-1 Mus musculus
CL 41.6 mL.min-1.kg-1 Rattus norvegicus
CL 24.8 mL.min-1.kg-1 Canis lupus familiaris
CL 10.5 mL.min-1.kg-1 Macaca fascicularis
Cmax 18000.0 nM Mus musculus
Cmax 600.0 nM Rattus norvegicus
Cmax 1200.0 nM Canis lupus familiaris
Cmax 500.0 nM Macaca fascicularis
Cmax 4100.0 nM Mus musculus
Cmax 4100.0 nM Mus musculus
F 83.0 % Mus musculus
F 40.0 % Rattus norvegicus
F 49.0 % Canis lupus familiaris
F 31.0 % Macaca fascicularis
MRT 3.7 hr Mus musculus
MRT 2.8 hr Rattus norvegicus
MRT 6.9 hr Canis lupus familiaris
MRT 6.4 hr Macaca fascicularis
T1/2 2.7 hr Mus musculus
T1/2 2.8 hr Rattus norvegicus
T1/2 7.2 hr Canis lupus familiaris
T1/2 5.7 hr Macaca fascicularis
Tmax 1.0 hr Mus musculus
Tmax 0.7 hr Rattus norvegicus
Tmax 2.3 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 3.0 nM 8.52 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of EGFR (unknown origin) 35311289
Receptor tyrosine-protein kinase erbB-2 IC50 = 22.0 nM 7.66 Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillat... 19821562
Receptor tyrosine-protein kinase erbB-2 IC50 = 23.0 nM 7.64 Inhibition of HER2 21177105
Receptor tyrosine-protein kinase erbB-2 IC50 = 30.0 nM 7.52 Inhibition of HER2 (unknown origin) 35311289
Epidermal growth factor receptor IC50 = 32.0 nM 7.5 Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillat... 19821562
Epidermal growth factor receptor IC50 = 32.0 nM 7.5 Inhibition of EGFR 21177105
Receptor tyrosine-protein kinase erbB-4 IC50 = 190.0 nM 6.72 Inhibition of human recombinant HER4 expressed in Sf9 cells by liquid scintillat... 19821562
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Antiproliferative activity against mouse SAL2 cells after 72 hrs by MTT assay 19821562
BT-474 IC50 = 310.0 nM 6.51 Antiproliferative activity against human BT474 cells after 72 hrs by MTT assay 19821562
NCI-N87 IC50 = 450.0 nM 6.35 Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTT assay 19821562
NCI-N87 IC50 = 450.0 nM 6.35 Antiproliferative activity against human NCI-N87 cells 21177105
Cytochrome P450 3A4 IC50 = 1600.0 nM 5.8 Inhibition of human CYP3A4 19821562
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4000.0 nM 5.4 Inhibition of human ERG expressed in HEK cells 19821562
Dual specificity mitogen-activated protein kinase kinase 5 Kd = 5927.0 nM 5.23 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Cytochrome P450 2C19 IC50 = 10000.0 nM 5.0 Inhibition of human CYP2C19 19821562
Cytochrome P450 2C9 IC50 = 12000.0 nM 4.92 Inhibition of human CYP2C9 19821562
Cytochrome P450 3A4 IC50 = 12000.0 nM 4.92 Inhibition of CYP3A4 in pooled human liver microsome 19821562

Literature References

PubMed DOI Target Context # Activities
19821562 10.1021/jm9010065 Unchecked 42
19821562 10.1021/jm9010065 Mus musculus 13
19821562 10.1021/jm9010065 Rattus norvegicus 8
19821562 10.1021/jm9010065 Canis familiaris 8
19821562 10.1021/jm9010065 Cynomolgus monkey 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
19821562 10.1021/jm9010065 NON-PROTEIN TARGET 6
19821562 10.1021/jm9010065 Plasma 5
19821562 10.1021/jm9010065 Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 4
19821562 10.1021/jm9010065 NCI-N87 4
29191878 10.1126/science.aan4368 Unchecked 4
19821562 10.1021/jm9010065 L2987 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19821562 10.1021/jm9010065 ADMET 2
21177105 10.1016/j.bmcl.2010.11.100 Mus musculus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21177105 10.1016/j.bmcl.2010.11.100 NCI-N87 2
19821562 10.1021/jm9010065 Cytochrome P450 3A4 2
38157838 10.1016/j.bmc.2023.117561 Unchecked 1

Data from ChEMBL 36 via Core Engine