Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3417704

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3417704
Phase Preclinical
Structure Type MOL
InChI Key XMVAWGSQPHFXKU-UHFFFAOYSA-N
14
Targets
25
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

850.0
MW (Da)
6.05
ALogP
11
HBA
1
HBD
134.8
PSA (Ų)
0.11
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H55N7O7S
MW 850.05
Aromatic Rings 6
Heavy Atoms 61
NP-Likeness -1.20

Activity Summary

IC50 17 meas. best 8.06
Ki 7 meas. best 9.35
Kd 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 9.35 8.66 0.5 7
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 8.06 7.98 8.8 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Kd 7.72 7.72 19.0 1
NCI-H929
CHEMBL4296391
 IC50 6.05 5.56 900.0 2
MV4-11
CHEMBL613835
 IC50 5.81 5.81 1550.0 1
HL-60
CHEMBL383
 IC50 5.61 5.435 2460.0 2
SK-BR-3
CHEMBL613834
 IC50 5.37 5.37 4310.0 1
U-937
CHEMBL612794
 IC50 5.33 5.33 4710.0 1
THP-1
CHEMBL614245
 IC50 5.25 5.25 5650.0 1
RS4-11
CHEMBL2366159
 IC50 5.14 5.14 7310.0 1
MOLM-13
CHEMBL3706572
 IC50 5.09 5.09 8150.0 1
Unchecked
CHEMBL612545
 IC50 5.01 5.01 9700.0 1
LP-1
CHEMBL2366066
 IC50 4.97 4.97 10600.0 1
L-363
CHEMBL2366267
 IC50 4.93 4.93 11800.0 1
NCI-H23
CHEMBL614997
 IC50 4.87 4.87 13500.0 1
K562
CHEMBL385
 IC50 4.86 4.86 13900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 34.9 mL.min-1.g-1 Rattus norvegicus
T1/2 21.7 hr Homo sapiens
T1/2 0.6617 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.45 nM 9.35 Binding affinity to GST-tagged MCL-1 (unknown origin) incubated for 60 mins by T... 33253879
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.45 nM 9.35 Inhibition of GST-tagged MCl-1 (unknown origin) after 60 mins by TR-FRET-binding... 31129454
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 0.45 nM 9.35 Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin)... 25679114
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 4.7 nM 8.33 Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unk... 32794745
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 6.0 nM 8.22 Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 32... 34342996
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 7.9 nM 8.1 Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin)... 25679114
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 8.8 nM 8.06 Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) bi... 32794745
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 12.0 nM 7.92 Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by... 39121336
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 12.5 nM 7.9 Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagge... 32794745
Induced myeloid leukemia cell differentiation protein Mcl-1 Kd = 19.0 nM 7.72 Binding affinity to His-tagged biotinylated human MCL1 by surface plasmon resona... 31117518
NCI-H929 IC50 = 900.0 nM 6.05 Antiproliferative activity against human NCI-H929 cells assessed as decrease in ... 34342996
MV4-11 IC50 = 1550.0 nM 5.81 Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... 34342996
HL-60 IC50 = 2460.0 nM 5.61 Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc... 34228434
SK-BR-3 IC50 = 4310.0 nM 5.37 Antiproliferative activity against human SK-BR-3 cells assessed as decrease in c... 34342996
U-937 IC50 = 4710.0 nM 5.33 Antiproliferative activity against human U-937 cells assessed as growth inhibiti... 39121336
HL-60 IC50 = 5530.0 nM 5.26 Antiproliferative activity against human HL-60 cells assessed as growth inhibiti... 39121336
THP-1 IC50 = 5650.0 nM 5.25 Antiproliferative activity against human THP-1 cells assessed as growth inhibiti... 39121336
RS4-11 IC50 = 7310.0 nM 5.14 Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in... 34228434
MOLM-13 IC50 = 8150.0 nM 5.09 Antiproliferative activity against human MOLM-13 cells assessed as growth inhibi... 39121336
NCI-H929 IC50 = 8600.0 nM 5.07 Cytotoxicity against human NCI-H929 cells after 24 hrs by MTT assay 32794745

Literature References

PubMed DOI Target Context # Activities
39121336 10.1021/acs.jmedchem.4c00643 THP-1 15
39121336 10.1021/acs.jmedchem.4c00643 HL-60 14
39121336 10.1021/acs.jmedchem.4c00643 ADMET 12
31117518 10.1021/acs.jmedchem.9b00455 Induced myeloid leukemia cell differentiation protein Mcl-1 9
- 10.6019/CHEMBL5303304 U2OS 9
31117518 10.1021/acs.jmedchem.9b00455 Protein cereblon/MCL1 8
34228434 10.1021/acs.jmedchem.1c00690 Induced myeloid leukemia cell differentiation protein Mcl-1 7
- 10.6019/CHEMBL5303304 HEK-293T 5
- 10.6019/CHEMBL5303304 Fibroblast 5
34342996 10.1021/acs.jmedchem.1c00682 K562 4
32794745 10.1021/acs.jmedchem.9b02047 Induced myeloid leukemia cell differentiation protein Mcl-1 3
34342996 10.1021/acs.jmedchem.1c00682 NCI-H929 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
39121336 10.1021/acs.jmedchem.4c00643 Induced myeloid leukemia cell differentiation protein Mcl-1 2
38695666 10.1021/acs.jmedchem.4c00277 A549 2
25679114 10.1021/jm501258m Induced myeloid leukemia cell differentiation protein Mcl-1 2
32794745 10.1021/acs.jmedchem.9b02047 L-363 1
32794745 10.1021/acs.jmedchem.9b02047 K562 1
32794745 10.1021/acs.jmedchem.9b02047 NCI-H929 1
31129454 10.1016/j.ejmech.2019.05.019 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine