lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(C)C)cc1
InChIKey: OECHWUOHRLHWLH-UDWIEESQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.41, ALogP 4.58, HBA 2, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): C#Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: RZVRTHUPYVFTAH-XDHOZWIPSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 291.35, ALogP 3.44, HBA 2, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(I)cc1
InChIKey: WDNROICVDYUSQS-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 393.23, ALogP 4.06, HBA 2, HBD 2, PSA 53.49, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: WPZSCKLJSGBLPE-UFFVCSGVSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.33, ALogP 4.48, HBA 2, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C#N)cc1
InChIKey: PKMXDJNFSCMMCI-YBFXNURJSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.34, ALogP 3.33, HBA 3, HBD 2, PSA 77.28, QED 0.67
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)o1
InChIKey: OAABJHWAZURJNK-LZYBPNLTSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.19, ALogP 3.81, HBA 3, HBD 2, PSA 66.63, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1cccs1
InChIKey: FRVFBQILKHSHBP-OQLLNIDSSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 273.36, ALogP 3.52, HBA 3, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)s1
InChIKey: MHODWNUDQWRHKJ-LZYBPNLTSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.26, ALogP 4.28, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1c(F)cc(Br)cc1F
InChIKey: OORWPXWITKQLBC-DNTJNYDQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.21, ALogP 4.5, HBA 2, HBD 2, PSA 53.49, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)cc1Cl
InChIKey: DWYGHADSZWXGMA-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 380.67, ALogP 4.87, HBA 2, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)c(F)c1
InChIKey: RRMOJHOIRNCYHJ-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.22, ALogP 4.36, HBA 2, HBD 2, PSA 53.49, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)c(Cl)c1
InChIKey: SUQBLUHZIXOIAQ-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.67, ALogP 4.87, HBA 2, HBD 2, PSA 53.49, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(Br)cc1
InChIKey: HHIPDIHTXYSZPD-DEDYPNTBSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.25, ALogP 4.61, HBA 2, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): Cc1cccc(C)c1NC(=O)N(C)/N=C/c1ccc(Br)cc1
InChIKey: PIRGRUNPNALKPR-YBFXNURJSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.25, ALogP 4.56, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): C#CCN(/N=C/c1ccc(Br)cc1)C(=O)Nc1c(C)cccc1C
InChIKey: GEUKDJWPMNYDQR-FYJGNVAPSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 384.28, ALogP 4.57, HBA 2, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(Br)cc1
InChIKey: QYXKIBPCGGROBL-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.3, ALogP 4.39, HBA 2, HBD 2, PSA 36.42, QED 0.48
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1F
InChIKey: INAKTCQKRZXQIQ-DJKKODMXSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.34, ALogP 4.54, HBA 3, HBD 2, PSA 102.25, QED 0.28
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1
InChIKey: WAAVXOBLFJJUHY-VCHYOVAHSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.35, ALogP 4.4, HBA 3, HBD 2, PSA 102.25, QED 0.28
Compound (SMILES): Cc1cccc(C)c1NC(=O)N/N=C/c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIKey: NUPXDBQRAHNHMJ-GEVRCRHISA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 380.31, ALogP 4.96, HBA 3, HBD 2, PSA 102.25, QED 0.15
Compound (SMILES): Cc1cccc(C)c1/N=C(\N)N/N=C/c1ccc(Br)cc1
InChIKey: BOHVVOZBXZVBLD-VXLYETTFSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P13423
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 345.24, ALogP 3.64, HBA 2, HBD 2, PSA 62.77, QED 0.51
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cdk1/cyclin B (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 2441 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 9242 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK7
Measurement: IC50 = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK1
Measurement: IC50 = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK2
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK2
Measurement: IC50 = 2444 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK4
Measurement: IC50 = 9242 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK9
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK9
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P55036
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 2441 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK7
Measurement: IC50 = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK2
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK2
Measurement: IC50 = 2444 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UNM6
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P51665
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15008
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)c2ccccc2)cc1
InChIKey: MSGIVAIQQQASIZ-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 599.73, ALogP 4.17, HBA 6, HBD 3, PSA 126.13, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: QYNRQLHUHRJMQN-WGCUALRVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 594.71, ALogP 4.04, HBA 6, HBD 3, PSA 140.69, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-YGULHCKVSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccs1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BZRRKMMUABZGLP-NDVNPPQMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.73, ALogP 4.23, HBA 6, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)C1CCOCC1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: MCUVOSVWMGVEPT-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.72, ALogP 3.28, HBA 6, HBD 3, PSA 126.13, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: WMIQZSQGFJUCSD-GXIQWAOMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 637.7, ALogP 5.18, HBA 5, HBD 3, PSA 116.9, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ROTBJYKPNLYFIC-NDTOYMFRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00231
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 5.32, HBA 5, HBD 3, PSA 116.9, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1cccnc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: SIBLATFBYYEOCX-UYKCIBOGSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00232
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.69, ALogP 3.56, HBA 6, HBD 3, PSA 129.79, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: BLDYDLQKVSQQJZ-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00232
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 569.7, ALogP 4.16, HBA 5, HBD 3, PSA 116.9, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc(F)cc1)c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: APIXJCOUKQIWCG-VDBHTJGKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: O00232
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 587.69, ALogP 4.3, HBA 5, HBD 3, PSA 116.9, QED 0.24