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Compound Detail

CHEMBL9514

NOCODAZOLE
🧪 Phase II
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🧪 Phase II
COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9514
Name NOCODAZOLE
Phase Phase II
Structure Type MOL
InChI Key KYRVNWMVYQXFEU-UHFFFAOYSA-N

Known Names

Nocodazol Nocodazole NSC-238159 R 17,934 R-17934
64
Targets
258
Activities
3
Assay Types
1
PK Parameters
20
Publications
5
Known Names

Molecular Properties

301.3
MW (Da)
3.03
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1976

Extended Properties

Molecular Formula C14H11N3O3S
MW 301.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

IC50 237 meas. best 8.22
EC50 17 meas. best 8.3
Ki 4 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Paracentrotus lividus
CHEMBL613240
 EC50 8.3 7.7667 5.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.22 7.0575 6.0 20
Unchecked
CHEMBL612545
 IC50 7.87 6.3035 13.4 20
Homo sapiens
CHEMBL372
 IC50 7.48 7.48 33.0 1
A549
CHEMBL392
 IC50 7.44 6.032 36.6 25
L1210
CHEMBL386
 IC50 7.42 7.2067 38.0 12
HeLa
CHEMBL399
 EC50 7.4 7.4 40.0 1
P388
CHEMBL389
 IC50 7.4 7.1178 40.0 9
U2OS
CHEMBL615023
 EC50 7.3 7.3 50.0 1
LT12 tumor cell line
CHEMBL614098
 IC50 7.3 6.91 50.0 2
P388/ADR
CHEMBL614218
 IC50 7.3 7.23 50.0 2
NCI-H460
CHEMBL396
 IC50 7.17 6.7033 68.0 9
MDR
CHEMBL614125
 IC50 7.16 7.16 70.0 1
BT-549
CHEMBL614072
 IC50 7.16 7.16 69.0 1
K562
CHEMBL385
 IC50 7.16 6.91 70.0 2
SK-OV-3
CHEMBL614925
 IC50 7.1 6.8171 80.0 7
K562
CHEMBL385
 EC50 7.09 7.09 82.0 1
SK-BR-3
CHEMBL613834
 IC50 7.08 7.08 84.0 1
COLO 205
CHEMBL614561
 IC50 7.06 7.06 88.0 1
Molecular identity unknown
CHEMBL612546
 EC50 7.04 7.04 91.0 5
Cortical neurone
CHEMBL5314313
 IC50 7.01 6.5533 97.0 3
HL-60
CHEMBL383
 IC50 7.0 7.0 100.0 1
LN-229
CHEMBL4296459
 IC50 7.0 7.0 100.0 1
B16
CHEMBL381
 IC50 7.0 6.58 100.0 2
A549
CHEMBL392
 EC50 6.97 6.97 106.5 1
RKO
CHEMBL614879
 IC50 6.96 6.96 110.0 5
SW480
CHEMBL612544
 IC50 6.92 6.92 120.0 1
CAPAN-1
CHEMBL614536
 IC50 6.89 6.89 130.0 1
HCT-116
CHEMBL394
 IC50 6.89 6.0163 130.0 8
KB
CHEMBL398
 IC50 6.85 6.85 140.0 1
HeLa
CHEMBL399
 IC50 6.75 5.9507 178.0 14
Unchecked
CHEMBL612545
 EC50 6.74 6.44 183.0 4
DLD-1
CHEMBL614285
 IC50 6.72 6.72 190.0 1
MCF7
CHEMBL387
 IC50 6.7 5.9009 200.0 11
A-375
CHEMBL613859
 IC50 6.7 6.7 200.0 1
DU-145
CHEMBL613508
 IC50 6.6 5.832 250.0 10
SF-268
CHEMBL613977
 IC50 6.52 6.52 300.0 6
Z-138
CHEMBL4483276
 IC50 6.51 6.51 310.0 1
HepG2
CHEMBL395
 IC50 6.4 5.8833 400.0 3
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.19 6.19 640.0 1
MDA-MB-231
CHEMBL400
 IC50 6.15 5.8257 710.0 7
Tubulin
CHEMBL2095182
 IC50 6.12 5.86 760.0 5
Tubulin
CHEMBL2111354
 IC50 6.12 6.0725 760.0 8
BT-474
CHEMBL614529
 IC50 6.06 5.815 870.0 2
Tubulin
CHEMBL2095182
 EC50 6.05 6.05 900.0 1
MDA-MB-453
CHEMBL614334
 IC50 6.04 6.04 910.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.04 6.04 910.0 1
HaCaT
CHEMBL614392
 IC50 5.92 5.485 1190.0 2
4T1
CHEMBL612589
 IC50 5.89 5.89 1300.0 1
IMR-32
CHEMBL614585
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.0 10'5/M Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Paracentrotus lividus EC50 = 5.0 nM 8.3 Antiproliferative activity against Paracentrotus lividus embryo assessed as clea... 20110137
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 19220018
Paracentrotus lividus EC50 = 10.0 nM 8.0 Antimitotic activity against Paracentrotus lividus embryo assessed as cleavage a... 20110137
Unchecked IC50 = 13.39 nM 7.87 PubChem BioAssay. Increased chromatin condensation in HeLa cells-IC50. (Class ... -
Unchecked IC50 = 17.4 nM 7.76 PubChem BioAssay. Increased HeLa cells with 2N DNA content-IC50. (Class of ass... -
Unchecked IC50 = 17.55 nM 7.76 PubChem BioAssay. Increased HeLa cells with 4N DNA content-IC50. (Class of ass... -
Homo sapiens IC50 = 33.0 nM 7.48 Compound was tested in vitro for its inhibitory activity against human epidermoi... 1738146
A549 IC50 = 36.6 nM 7.44 Cytotoxicity against human A549 cells after 24 hrs by MTT assay 20110137
L1210 IC50 = 38.0 nM 7.42 In vitro for its inhibitory activity against L1210 murine leukemia cell growth 1738146
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 21705223
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 20537765
P388 IC50 = 40.0 nM 7.4 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT assay 19220018
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Antiproliferative activity against LT12 cells by XTT assay after 48 hrs 17181164
HeLa EC50 = 40.0 nM 7.4 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31735573
Unchecked IC50 = 43.4 nM 7.36 PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... -
P388/ADR IC50 = 50.0 nM 7.3 Antiproliferative activity against P388 phenotype P388 ADR tumor cell line 12852768
L1210 IC50 = 50.0 nM 7.3 Antiproliferative activity against L1210 cells by XTT assay after 48 hrs 17181164
P388 IC50 = 50.0 nM 7.3 Antiproliferative activity against ADR-resistant mouse P388 cells after 48 hrs b... 21705223
P388 IC50 = 50.0 nM 7.3 Antiproliferative activity against mouse adriamycin-resistant P388 cells after 4... 17973361
LT12 tumor cell line IC50 = 50.0 nM 7.3 Antiproliferative activity against LT12 phenotype LT12 MDR tumor cell line 12852768

Literature References

PubMed DOI Target Context # Activities
17181164 10.1021/jm0605031 Molecular identity unknown 19
17973361 10.1021/jm0708984 Molecular identity unknown 19
19220018 10.1021/jm801338r Molecular identity unknown 19
26330077 10.1016/j.bmcl.2015.08.056 DU-145 13
30108815 10.1039/C7MD00043J A549 11
27744185 10.1016/j.ejmech.2016.09.060 A549 10
23445405 10.1021/jm3009629 HeLa 10
- 10.1039/C4MD00400K A549 9
38784470 10.1039/d3md00600j MIA PaCa-2 8
- 10.6019/CHEMBL5058564 U2OS 8
22320354 10.1021/jm200848t Unchecked 8
- 10.6019/CHEMBL5058564 HEK-293T 8
- 10.6019/CHEMBL5058564 Fibroblast 8
- 10.1039/C0MD00177E A549 7
26042548 10.1021/acs.jnatprod.5b00124 Paracentrotus lividus 6
22197393 10.1016/j.bmcl.2011.12.023 Jurkat 6
29602037 10.1016/j.ejmech.2018.03.037 K562 5
24530033 10.1016/j.bmc.2014.01.039 HeLa 5
21705223 10.1016/j.bmc.2011.06.010 NON-PROTEIN TARGET 5
27344493 10.1016/j.ejmech.2016.06.011 MCF7 5

Data from ChEMBL 36 via Core Engine