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Compound Detail

CHEMBL396298

ELACRIDAR
🧪 Phase II
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🧪 Phase II
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396298
Name ELACRIDAR
Phase Phase II
Structure Type MOL
InChI Key OSFCMRGOZNQUSW-UHFFFAOYSA-N

Known Names

Elacridar GF 120918 LY-335979 LY335979
6
Targets
25
Activities
3
Assay Types
30
PK Parameters
20
Publications
4
Known Names

Molecular Properties

563.6
MW (Da)
5.56
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -dar
USAN Year 1997

Extended Properties

Molecular Formula C34H33N3O5
MW 563.65
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.57

Activity Summary

IC50 17 meas. best 8.31
EC50 7 meas. best 7.85
Ki 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 8.31 6.88 4.9 6
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 7.85 6.2375 14.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 6.775 20.0 2
CHRC5 cell line
CHEMBL614457
 EC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 Ki 7.46 7.46 35.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.9 6.5943 127.0 7
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 EC50 5.7 5.7 2000.0 1
SK-OV-3
CHEMBL614925
 IC50 5.09 5.09 8100.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2310.0 ng.hr.mL-1 Mus musculus
AUC 2138.33 ng.hr.mL-1 Mus musculus
AUC 1058.33 ng.hr.mL-1 Mus musculus
AUC 331.67 ng.hr.mL-1 Mus musculus
AUC 13213.33 ng.hr.mL-1 Mus musculus
AUC 64783.33 ng.hr.mL-1 Mus musculus
AUC 2690.0 ng.hr.mL-1 Mus musculus
AUC 2188.33 ng.hr.mL-1 Mus musculus
AUC 1505.0 ng.hr.mL-1 Mus musculus
AUC 725.0 ng.hr.mL-1 Mus musculus
AUC 24333.33 ng.hr.mL-1 Mus musculus
AUC 104933.33 ng.hr.mL-1 Mus musculus
Cmax 200.0 nM Rattus norvegicus
Cmax 1000.62 nM Mus musculus
Cmax 1862.86 nM Mus musculus
Cmax 523.37 nM Mus musculus
Cmax 108.22 nM Mus musculus
Cmax 1383.84 nM Mus musculus
Cmax 7699.81 nM Mus musculus
F 22.0 % Mus musculus
F 13.0 % Mus musculus
F 100.0 % Mus musculus
T1/2 4.4 hr Mus musculus
T1/2 1.5 hr Mus musculus
T1/2 4.3 hr Mus musculus
T1/2 9.2 hr Mus musculus
T1/2 20.0 hr Mus musculus
T1/2 16.0 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 4.9 nM 8.31 Inhibition of paclitaxel stimulated- P-gp ATPase activity (unknown origin) 33729781
ATP-dependent translocase ABCB1 EC50 = 14.0 nM 7.85 Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM... 37573829
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity against human multidrug-resistant SKVLB1 cells in presence of adria... 11754602
CHRC5 cell line EC50 = 21.0 nM 7.68 Reversal of sensitivity of multidrug resistant chinese hamster ovary cell line C... 7608906
Unchecked Ki = 35.0 nM 7.46 Inhibition of P-gp-mediated [3H]daunorubicin transport in Wistar rat hepatocytes... 19711894
ATP-dependent translocase ABCB1 IC50 = 72.44 nM 7.14 Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VC... 22452412
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 127.0 nM 6.9 Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate ass... 21570282
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 127.0 nM 6.9 Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microp... 24900683
ATP-dependent translocase ABCB1 IC50 = 193.0 nM 6.71 Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based c... 19170519
ATP-dependent translocase ABCB1 IC50 = 193.0 nM 6.71 Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay 21570282
ATP-dependent translocase ABCB1 IC50 = 193.0 nM 6.71 Inhibition of ABCB1 in human KBV1 cells after 10 mins by Calcein-AM microplate a... 24900683
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 250.0 nM 6.6 Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-ba... 19170519
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 252.2 nM 6.6 Inhibition of sulfasalazine-stimulated BCRP ATP ase activity (unknown origin) 33729781
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 400.0 nM 6.4 Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining 19932960
Unchecked IC50 = 400.0 nM 6.4 Inhibition of human Pgp overexpressed in human MDCK2-MDR1 cells assessed as inhi... 21419632
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 410.0 nM 6.39 Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated ... 17317193
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 430.0 nM 6.37 Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay 19932960
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Cytotoxicity against human multidrug-resistant SKVLB1 cells 11754602
ATP-dependent translocase ABCB1 EC50 = 2000.0 nM 5.7 Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apica... 17064079
Unchecked EC50 = 2000.0 nM 5.7 Inhibition of human P-gp mediated [3H]vinblastine transport activity in human Ca... 18276145

Literature References

PubMed DOI Target Context # Activities
22611067 10.1124/dmd.112.045930 Plasma 24
22611067 10.1124/dmd.112.045930 Brain 15
30584838 10.1021/acs.jmedchem.8b01655 Unchecked 6
30584838 10.1021/acs.jmedchem.8b01655 ATP-dependent translocase ABCB1 6
11602674 - ATP-dependent translocase ABCB1 5
20621487 10.1016/j.bmc.2010.06.057 Brain 5
22611067 10.1124/dmd.112.045930 ADMET 4
19711894 10.1021/jm900940f Brain 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19711894 10.1021/jm900940f Unchecked 2
19932960 10.1016/j.bmcl.2009.11.004 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
19170519 10.1021/jm8013822 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
19053888 10.1021/jm800928j ATP-dependent translocase ABCB1 2
11754602 10.1021/np010295+ NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21419632 10.1016/j.bmc.2011.02.039 Unchecked 2
24900683 10.1021/ml4000832 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
18257545 10.1021/jm701267q ATP-dependent translocase ABCB1 2
17317193 10.1016/j.bmc.2007.02.017 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
18276145 10.1016/j.bmc.2008.01.055 Caco-2 1

Data from ChEMBL 36 via Core Engine