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Compound Detail

CHEMBL38957

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CC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(O)c5ccccc65)cc4c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38957
Phase Preclinical
Structure Type MOL
InChI Key BIIZHPQOVMNVIQ-UHFFFAOYSA-N
56
Targets
56
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

592.1
MW (Da)
6.70
ALogP
4
HBA
5
HBD
130.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H26ClN5O4
MW 592.06
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -0.61

Activity Summary

IC50 56 meas. best 9.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-268
CHEMBL613977
 IC50 9.67 9.67 0.2 1
NCI-H522
CHEMBL614387
 IC50 9.62 9.62 0.2 1
MOLT-4
CHEMBL614177
 IC50 9.43 9.43 0.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.4 9.4 0.4 1
UACC-62
CHEMBL614610
 IC50 9.38 9.38 0.4 1
MCF7
CHEMBL387
 IC50 9.32 9.32 0.5 1
HCT-116
CHEMBL394
 IC50 9.3 9.3 0.5 1
SNB-75
CHEMBL614451
 IC50 9.29 9.29 0.5 1
SR
CHEMBL614300
 IC50 9.25 9.25 0.6 1
LOX IMVI
CHEMBL614096
 IC50 9.24 9.24 0.6 1
U-251
CHEMBL615022
 IC50 9.14 9.14 0.7 1
DU-145
CHEMBL613508
 IC50 9.01 9.01 1.0 1
IGROV-1
CHEMBL613984
 IC50 9.0 9.0 1.0 1
SK-MEL-5
CHEMBL614922
 IC50 8.96 8.96 1.1 1
SF-539
CHEMBL614860
 IC50 8.91 8.91 1.2 1
HOP-62
CHEMBL614643
 IC50 8.9 8.9 1.2 1
ACHN
CHEMBL614519
 IC50 8.89 8.89 1.3 1
NCI-H23
CHEMBL614997
 IC50 8.87 8.87 1.4 1
HT-29
CHEMBL384
 IC50 8.87 8.87 1.3 1
HL-60
CHEMBL383
 IC50 8.85 8.85 1.4 1
A549
CHEMBL392
 IC50 8.83 8.83 1.5 1
NCI-H460
CHEMBL396
 IC50 8.83 8.83 1.5 1
M14
CHEMBL614317
 IC50 8.83 8.83 1.5 1
OVCAR-8
CHEMBL612555
 IC50 8.8 8.8 1.6 1
Hs-578T
CHEMBL614645
 IC50 8.79 8.79 1.6 1
T47D
CHEMBL614361
 IC50 8.78 8.78 1.7 1
786-0
CHEMBL613102
 IC50 8.78 8.78 1.7 1
KM12
CHEMBL614709
 IC50 8.75 8.75 1.8 1
MDA-MB-435
CHEMBL614697
 IC50 8.73 8.73 1.9 1
PC-3
CHEMBL390
 IC50 8.69 8.69 2.0 1
HOP-92
CHEMBL613889
 IC50 8.68 8.68 2.1 1
SK-MEL-2
CHEMBL614917
 IC50 8.68 8.68 2.1 1
NCI-H322M
CHEMBL614803
 IC50 8.67 8.67 2.1 1
SK-MEL-28
CHEMBL614919
 IC50 8.66 8.66 2.2 1
MDA-N
CHEMBL614078
 IC50 8.65 8.65 2.2 1
SW-620
CHEMBL612262
 IC50 8.63 8.63 2.4 1
EKVX
CHEMBL614487
 IC50 8.62 8.62 2.4 1
UACC-257
CHEMBL612796
 IC50 8.61 8.61 2.5 1
L1210
CHEMBL386
 IC50 8.6 8.6 2.5 1
SNB-19
CHEMBL614164
 IC50 8.59 8.59 2.6 1
SF-295
CHEMBL614908
 IC50 8.58 8.58 2.6 1
COLO 205
CHEMBL614561
 IC50 8.52 8.52 3.0 1
SN12C
CHEMBL614054
 IC50 8.52 8.52 3.0 1
TK-10
CHEMBL614056
 IC50 8.5 8.5 3.1 1
CCRF-CEM
CHEMBL382
 IC50 8.5 8.5 3.1 1
BT-549
CHEMBL614072
 IC50 8.48 8.48 3.3 1
OVCAR-3
CHEMBL614213
 IC50 8.46 8.46 3.5 1
K562
CHEMBL385
 IC50 8.43 8.43 3.8 1
A498
CHEMBL614516
 IC50 8.4 8.4 4.0 1
UO-31
CHEMBL614388
 IC50 8.39 8.39 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-268 IC50 = 0.212 nM 9.67 Cytotoxicity against NCI tumor panel, SF-268 CNS cancer cell line 10780911
NCI-H522 IC50 = 0.238 nM 9.62 Cytotoxicity against NCI tumor panel, NCI-H522 non small-cell lung cancer cell l... 10780911
MOLT-4 IC50 = 0.375 nM 9.43 Cytotoxicity against NCI tumor panel, MOLT-4 leukemia cell line 10780911
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Minimal drug concentration necessary to inhibit incorporation of [3H]thymidine i... 10780911
UACC-62 IC50 = 0.419 nM 9.38 Cytotoxicity against NCI tumor panel, UACC-62 melanoma cancer cell line 10780911
MCF7 IC50 = 0.476 nM 9.32 Cytotoxicity against NCI tumor panel, MCF-7 breast cancer cell line 10780911
HCT-116 IC50 = 0.495 nM 9.3 Cytotoxicity against NCI tumor panel, HCT116 colon cancer cell line 10780911
SNB-75 IC50 = 0.513 nM 9.29 Cytotoxicity against NCI tumor panel, SNB-75 CNS cancer cell line 10780911
SR IC50 = 0.562 nM 9.25 Cytotoxicity against NCI tumor panel, SR leukemia cell line 10780911
LOX IMVI IC50 = 0.577 nM 9.24 Cytotoxicity against NCI tumor panel, LOX IMVT melanoma cancer cell line 10780911
U-251 IC50 = 0.719 nM 9.14 Cytotoxicity against NCI tumor panel, U251 CNS cancer cell line 10780911
DU-145 IC50 = 0.982 nM 9.01 Cytotoxicity against NCI tumor panel, DU145 prostate cancer cell line 10780911
IGROV-1 IC50 = 1.01 nM 9.0 Cytotoxicity against NCI tumor panel, IGROV1 ovarian cancer cell line 10780911
SK-MEL-5 IC50 = 1.11 nM 8.96 Cytotoxicity against NCI tumor panel, SKMEL-5 melanoma cancer cell line 10780911
SF-539 IC50 = 1.24 nM 8.91 Cytotoxicity against NCI tumor panel, SF-539 CNS cancer cell line 10780911
HOP-62 IC50 = 1.25 nM 8.9 Cytotoxicity against NCI tumor panel, HOP-62 non small-cell lung cancer cell lin... 10780911
ACHN IC50 = 1.28 nM 8.89 Cytotoxicity against NCI tumor panel, ACHN renal cancer cell line 10780911
HT-29 IC50 = 1.34 nM 8.87 Cytotoxicity against NCI tumor panel, HT-29 colon cancer cell line 10780911
NCI-H23 IC50 = 1.36 nM 8.87 Cytotoxicity against NCI tumor panel, NCI-H 23 non small-cell lung cancer cell l... 10780911
HL-60 IC50 = 1.4 nM 8.85 Cytotoxicity against NCI tumor panel, HL-60(TB) leukemia cell line 10780911

Literature References

PubMed DOI Target Context # Activities
10780911 10.1021/jm990514c Mus musculus 25
10780911 10.1021/jm990514c HOP-62 1
10780911 10.1021/jm990514c HCT-15 1
10780911 10.1021/jm990514c HCT-116 1
10780911 10.1021/jm990514c HCC 2998 1
10780911 10.1021/jm990514c COLO 205 1
10780911 10.1021/jm990514c NCI-H522 1
10780911 10.1021/jm990514c NCI-H460 1
10780911 10.1021/jm990514c NCI-H322M 1
10780911 10.1021/jm990514c NCI-H23 1
10780911 10.1021/jm990514c HOP-92 1
12570384 10.1021/jm0203433 L1210 1
10780911 10.1021/jm990514c EKVX 1
10780911 10.1021/jm990514c A549 1
10780911 10.1021/jm990514c SR 1
10780911 10.1021/jm990514c RPMI-8226 1
10780911 10.1021/jm990514c MOLT-4 1
10780911 10.1021/jm990514c K562 1
10780911 10.1021/jm990514c HL-60 1
10780911 10.1021/jm990514c CCRF-CEM 1

Data from ChEMBL 36 via Core Engine