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Compound Detail

CHEMBL1643959

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C=CC(=O)N1CCCC(Nc2nc(Nc3ccc(N(C)C(=O)CC)cc3)nc3[nH]cnc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643959
Phase Preclinical
Structure Type MOL
InChI Key OTPQDXLFXQGSHS-UHFFFAOYSA-N
109
Targets
361
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.06
ALogP
7
HBA
3
HBD
119.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N8O2
MW 448.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.33

Activity Summary

IC50 359 meas. best 5.73
EC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TE-15
CHEMBL2366086
 IC50 5.73 5.73 1848.0 1
OCUB-M
CHEMBL2366121
 IC50 5.68 5.68 2097.0 1
TE-12
CHEMBL2366278
 IC50 5.63 5.63 2354.0 1
MV4-11
CHEMBL613835
 IC50 5.62 5.62 2392.9 1
EW-16
CHEMBL2366358
 IC50 5.59 5.59 2595.0 1
SW 954
CHEMBL614943
 IC50 5.59 5.59 2558.4 1
LB831-BLC
CHEMBL2366222
 IC50 5.53 5.53 2948.9 1
BB30-HNC
CHEMBL2366271
 IC50 5.47 5.47 3410.8 1
EOL1
CHEMBL614489
 IC50 5.36 5.36 4404.8 1
EW-24
CHEMBL2366206
 IC50 5.34 5.34 4589.1 1
SW 962
CHEMBL613530
 IC50 5.29 5.29 5163.1 1
PC-9
CHEMBL614102
 EC50 5.16 5.08 7000.0 2
LC-2-ad
CHEMBL2366260
 IC50 5.14 5.14 7266.2 1
A388
CHEMBL2366355
 IC50 5.13 5.13 7410.3 1
D-336MG
CHEMBL2366113
 IC50 5.1 5.1 7998.7 1
MZ1-PC
CHEMBL2366204
 IC50 5.1 5.1 7942.6 1
KS-1
CHEMBL2366228
 IC50 5.1 5.1 8014.8 1
SBC-1
CHEMBL2366327
 IC50 5.1 5.1 7969.4 1
NCI-H1648
CHEMBL2366214
 IC50 5.07 5.07 8581.2 1
BC-3
CHEMBL2366371
 IC50 5.04 5.04 9062.8 1
A253 cell line
CHEMBL614255
 IC50 4.99 4.99 10319.6 1
DSH1
CHEMBL2366079
 IC50 4.97 4.97 10635.3 1
TE-8
CHEMBL2366182
 IC50 4.96 4.96 11041.2 1
TE-11
CHEMBL2366166
 IC50 4.95 4.95 11128.3 1
MFH-ino
CHEMBL2366262
 IC50 4.95 4.95 11237.4 1
NCCIT
CHEMBL1075511
 IC50 4.93 4.93 11692.2 1
ES4
CHEMBL2366118
 IC50 4.93 4.93 11784.3 1
MONO-MAC-6
CHEMBL2366062
 IC50 4.92 4.92 12099.8 1
LB996-RCC
CHEMBL2366110
 IC50 4.87 4.87 13398.6 1
DJM-1
CHEMBL2366264
 IC50 4.86 4.86 13758.2 1
TE-1
CHEMBL2366092
 IC50 4.83 4.83 14875.7 1
HuTu80
CHEMBL614582
 IC50 4.83 4.83 14864.7 1
MLMA
CHEMBL2366211
 IC50 4.8 4.8 15845.4 1
LB1047-RCC
CHEMBL2366136
 IC50 4.79 4.79 16291.4 1
NOS-1
CHEMBL2366141
 IC50 4.79 4.79 16198.3 1
RL95-2
CHEMBL2366168
 IC50 4.78 4.78 16790.7 1
SF-268
CHEMBL613977
 IC50 4.78 4.78 16604.8 1
LS-1034
CHEMBL2366072
 IC50 4.77 4.77 16931.8 1
SNU-C2B
CHEMBL2366279
 IC50 4.77 4.77 16960.6 1
TGBC1TKB
CHEMBL2366089
 IC50 4.76 4.76 17259.0 1
NTERA-2-cl-D1
CHEMBL614206
 IC50 4.76 4.76 17300.3 1
BT-474
CHEMBL614529
 IC50 4.7 4.7 19853.4 1
MC116
CHEMBL2366256
 IC50 4.66 4.66 21941.0 1
MHH-PREB-1
CHEMBL2366127
 IC50 4.63 4.63 23238.5 1
SW982
CHEMBL2366238
 IC50 4.6 4.6 25026.0 1
NB69
CHEMBL1075510
 IC50 4.57 4.57 26999.6 1
KU812 cell line
CHEMBL613997
 IC50 4.57 4.57 26778.2 1
ES8
CHEMBL2366069
 IC50 4.56 4.56 27397.5 1
SW684
CHEMBL2366143
 IC50 4.55 4.55 28455.7 1
RS4-11
CHEMBL2366159
 IC50 4.54 4.54 29077.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TE-15 IC50 = 1847.96 nM 5.73 SANGER: Inhibition of human TE-15 cell growth in a cell viability assay. -
OCUB-M IC50 = 2097.0 nM 5.68 SANGER: Inhibition of human OCUB-M cell growth in a cell viability assay. -
TE-12 IC50 = 2354.01 nM 5.63 SANGER: Inhibition of human TE-12 cell growth in a cell viability assay. -
MV4-11 IC50 = 2392.92 nM 5.62 SANGER: Inhibition of human MV-4-11 cell growth in a cell viability assay. -
SW 954 IC50 = 2558.39 nM 5.59 SANGER: Inhibition of human SW954 cell growth in a cell viability assay. -
EW-16 IC50 = 2595.0 nM 5.59 SANGER: Inhibition of human EW-16 cell growth in a cell viability assay. -
LB831-BLC IC50 = 2948.91 nM 5.53 SANGER: Inhibition of human LB831-BLC cell growth in a cell viability assay. -
BB30-HNC IC50 = 3410.84 nM 5.47 SANGER: Inhibition of human BB30-HNC cell growth in a cell viability assay. -
EOL1 IC50 = 4404.78 nM 5.36 SANGER: Inhibition of human EoL-1-cell cell growth in a cell viability assay. -
EW-24 IC50 = 4589.15 nM 5.34 SANGER: Inhibition of human EW-24 cell growth in a cell viability assay. -
SW 962 IC50 = 5163.07 nM 5.29 SANGER: Inhibition of human SW962 cell growth in a cell viability assay. -
PC-9 EC50 = 7000.0 nM 5.16 Antiproliferative activity against EGFR-deficient human PC9 cells 21208802
LC-2-ad IC50 = 7266.2 nM 5.14 SANGER: Inhibition of human LC-2-ad cell growth in a cell viability assay. -
A388 IC50 = 7410.31 nM 5.13 SANGER: Inhibition of human A388 cell growth in a cell viability assay. -
KS-1 IC50 = 8014.76 nM 5.1 SANGER: Inhibition of human KS-1 cell growth in a cell viability assay. -
MZ1-PC IC50 = 7942.55 nM 5.1 SANGER: Inhibition of human MZ1-PC cell growth in a cell viability assay. -
SBC-1 IC50 = 7969.41 nM 5.1 SANGER: Inhibition of human SBC-1 cell growth in a cell viability assay. -
D-336MG IC50 = 7998.72 nM 5.1 SANGER: Inhibition of human D-336MG cell growth in a cell viability assay. -
NCI-H1648 IC50 = 8581.22 nM 5.07 SANGER: Inhibition of human NCI-H1648 cell growth in a cell viability assay. -
BC-3 IC50 = 9062.77 nM 5.04 SANGER: Inhibition of human BC-3 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
21208802 10.1016/j.bmcl.2010.12.036 PC-9 2
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 NCI-H1770 1
- 10.6019/CHEMBL1201861 DJM-1 1
- 10.6019/CHEMBL1201861 DG-75 1
- 10.6019/CHEMBL1201861 COLO-800 1
- 10.6019/CHEMBL1201861 C2BBe1 1
- 10.6019/CHEMBL1201861 A498 1
- 10.6019/CHEMBL1201861 ECC4 1
- 10.6019/CHEMBL1201861 EC-GI-10 1
- 10.6019/CHEMBL1201861 EB2 1
- 10.6019/CHEMBL1201861 EB-3 1
- 10.6019/CHEMBL1201861 ES3 1
- 10.6019/CHEMBL1201861 ES5 1
- 10.6019/CHEMBL1201861 ES1 1
- 10.6019/CHEMBL1201861 EM-2 1
- 10.6019/CHEMBL1201861 EKVX 1
- 10.6019/CHEMBL1201861 EHEB 1
- 10.6019/CHEMBL1201861 DU-4475 1
- 10.6019/CHEMBL1201861 Daudi 1

Data from ChEMBL 36 via Core Engine