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Compound Detail

CHEMBL392695

S-TRITYL-L-CYSTEINE
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N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392695
Name S-TRITYL-L-CYSTEINE
Phase Preclinical
Structure Type MOL
InChI Key DLMYFMLKORXJPO-FQEVSTJZSA-N
305
Targets
382
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.12
ALogP
3
HBA
2
HBD
63.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO2S
MW 363.48
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.01

Activity Summary

IC50 372 meas. best 6.85
Ki 7 meas. best 7.58
EC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 Ki 7.58 7.0843 26.0 7
Kinesin-like protein KIF11
CHEMBL4581
 IC50 6.85 6.3091 140.0 11
GT3TKB
CHEMBL2366148
 IC50 6.54 6.54 284.9 1
HT-144
CHEMBL2366291
 IC50 6.51 6.51 309.7 1
697
CHEMBL2366253
 IC50 6.48 6.48 328.0 1
MV4-11
CHEMBL613835
 IC50 6.42 6.42 380.6 1
ES8
CHEMBL2366069
 IC50 6.37 6.37 431.8 1
KE-37
CHEMBL2366287
 IC50 6.37 6.37 430.1 1
Calu-6
CHEMBL614535
 IC50 6.37 6.37 427.3 1
TE-11
CHEMBL2366166
 IC50 6.35 6.35 450.9 1
A4-Fuk
CHEMBL2366356
 IC50 6.34 6.34 452.9 1
HCE-4
CHEMBL2366207
 IC50 6.33 6.33 469.4 1
MFH-ino
CHEMBL2366262
 IC50 6.33 6.33 471.3 1
LOUCY
CHEMBL2366252
 IC50 6.32 6.32 479.5 1
LC-2-ad
CHEMBL2366260
 IC50 6.27 6.27 537.3 1
BL-70
CHEMBL2366317
 IC50 6.26 6.26 547.0 1
HuTu80
CHEMBL614582
 IC50 6.26 6.26 546.5 1
RL95-2
CHEMBL2366168
 IC50 6.22 6.22 604.9 1
NCI-H1648
CHEMBL2366214
 IC50 6.22 6.22 602.0 1
CESS
CHEMBL2366361
 IC50 6.22 6.22 606.0 1
KGN
CHEMBL2366154
 IC50 6.21 6.21 621.9 1
Becker
CHEMBL2366230
 IC50 6.21 6.21 616.4 1
A388
CHEMBL2366355
 IC50 6.21 6.21 620.4 1
SK-UT-1
CHEMBL2366316
 IC50 6.2 6.2 626.2 1
NALM-6
CHEMBL614187
 IC50 6.17 6.17 676.5 1
RKO
CHEMBL614879
 IC50 6.17 6.17 677.1 1
HeLa
CHEMBL399
 EC50 6.16 5.965 700.0 2
MC116
CHEMBL2366256
 IC50 6.15 6.15 709.3 1
TE-8
CHEMBL2366182
 IC50 6.14 6.14 721.8 1
TE-10
CHEMBL2366308
 IC50 6.14 6.14 730.3 1
SR
CHEMBL614300
 IC50 6.14 6.14 718.1 1
SJSA-1
CHEMBL2366298
 IC50 6.12 6.12 750.5 1
MRK-nu-1
CHEMBL2366325
 IC50 6.12 6.12 760.2 1
SW872
CHEMBL2366302
 IC50 6.1 6.1 794.6 1
CTV-1
CHEMBL2366360
 IC50 6.1 6.1 787.8 1
OCUB-M
CHEMBL2366121
 IC50 6.09 6.09 816.9 1
VA-ES-BJ
CHEMBL2366259
 IC50 6.09 6.09 803.7 1
KS-1
CHEMBL2366228
 IC50 6.08 6.08 842.0 1
A3-KAW
CHEMBL2366273
 IC50 6.08 6.08 834.8 1
ATN-1
CHEMBL2366277
 IC50 6.07 6.07 859.1 1
DOHH-2
CHEMBL2366181
 IC50 6.06 6.06 867.5 1
NCI-H1436
CHEMBL2366205
 IC50 6.05 6.05 888.6 1
COLO-320-HSR
CHEMBL2366265
 IC50 6.05 6.05 894.1 1
TE-9
CHEMBL2366147
 IC50 6.04 6.04 915.2 1
HCT-116
CHEMBL394
 IC50 6.04 6.04 910.0 1
NCI-H1355
CHEMBL2366227
 IC50 6.03 6.03 928.0 1
JAR
CHEMBL614587
 IC50 6.03 6.03 941.0 1
NOS-1
CHEMBL2366141
 IC50 6.01 6.01 970.4 1
J-RT3-T3-5
CHEMBL2366219
 IC50 6.01 6.01 970.1 1
K052
CHEMBL2366354
 IC50 6.01 6.01 971.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 Ki = 26.0 nM 7.58 Inhibition of Eg5 ATPase activity 18266314
Kinesin-like protein KIF11 Ki = 50.0 nM 7.3 Inhibition of human Eg5 basal ATPase activity 18266314
Kinesin-like protein KIF11 Ki = 71.9 nM 7.14 Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity 21344920
Kinesin-like protein KIF11 Ki = 107.3 nM 6.97 Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) mo... 23394180
Kinesin-like protein KIF11 Ki = 129.0 nM 6.89 Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino aci... 23394180
Kinesin-like protein KIF11 Ki = 135.9 nM 6.87 Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... 22248262
Kinesin-like protein KIF11 IC50 = 140.0 nM 6.85 Inhibition of human Eg5 catalytic domain assessed as inhibition of microtubulin-... 23434636
Kinesin-like protein KIF11 IC50 = 140.0 nM 6.85 Inhibition of microtubule-activated Eg5 ATPase activity 18266314
Kinesin-like protein KIF11 Ki = 143.8 nM 6.84 Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino ... 22248262
Kinesin-like protein KIF11 IC50 = 185.9 nM 6.73 Inhibition of basal ATPase activity of Eg5 by coupled pyruvate kinase/lactate de... 22749640
GT3TKB IC50 = 284.88 nM 6.54 SANGER: Inhibition of human GT3TKB cell growth in a cell viability assay. -
Kinesin-like protein KIF11 IC50 = 284.9 nM 6.54 Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase act... 21344920
HT-144 IC50 = 309.7 nM 6.51 SANGER: Inhibition of human HT-144 cell growth in a cell viability assay. -
697 IC50 = 327.97 nM 6.48 SANGER: Inhibition of human 697 cell growth in a cell viability assay. -
Kinesin-like protein KIF11 IC50 = 352.0 nM 6.45 Inhibition of microtubule-stimulated ATPase activity of N-terminal His-6-tagged ... 23875972
MV4-11 IC50 = 380.61 nM 6.42 SANGER: Inhibition of human MV-4-11 cell growth in a cell viability assay. -
ES8 IC50 = 431.82 nM 6.37 SANGER: Inhibition of human ES8 cell growth in a cell viability assay. -
Calu-6 IC50 = 427.32 nM 6.37 SANGER: Inhibition of human Calu-6 cell growth in a cell viability assay. -
KE-37 IC50 = 430.06 nM 6.37 SANGER: Inhibition of human KE-37 cell growth in a cell viability assay. -
TE-11 IC50 = 450.86 nM 6.35 SANGER: Inhibition of human TE-11 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
21344920 10.1021/jm100991m NON-PROTEIN TARGET 6
18266314 10.1021/jm070606z HeLa 5
18266314 10.1021/jm070606z Kinesin-like protein KIF11 4
23875972 10.1021/jm4006274 Kinesin-like protein KIF11 3
21344920 10.1021/jm100991m LLC-PK1 3
21344920 10.1021/jm100991m Kinesin-like protein KIF11 2
22280819 10.1016/j.ejmech.2012.01.010 Hepatitis C virus 2
22248262 10.1021/jm201195m Kinesin-like protein KIF11 2
26396688 10.1021/acsmedchemlett.5b00221 Kinesin-like protein KIF11 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21855351 10.1016/j.bmc.2011.07.054 Kinesin-like protein KIF11 2
22749640 10.1016/j.ejmech.2012.05.034 Kinesin-like protein KIF11 2
23434636 10.1016/j.ejmech.2013.01.031 Kinesin-like protein KIF11 2
17524640 10.1016/j.bmcl.2007.04.101 HeLa 2
23394180 10.1021/jm3014597 Kinesin-like protein KIF11 2
17524640 10.1016/j.bmcl.2007.04.101 Kinesin-like protein KIF11 2
21344920 10.1021/jm100991m MDCK-II 1
21344920 10.1021/jm100991m HeLa 1
17524640 10.1016/j.bmcl.2007.04.101 Unchecked 1
17524640 10.1016/j.bmcl.2007.04.101 Chromosome-associated kinesin KIF4A 1

Data from ChEMBL 36 via Core Engine