lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: QJYIAHAHHKCDRF-ISLYRVAYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.31, ALogP 3.8, HBA 6, HBD 1, PSA 105.65, QED 0.45
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(O)cc2)c1=O
InChIKey: DJIVMQUGJGLQNZ-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.38, ALogP 2.96, HBA 8, HBD 3, PSA 151.9, QED 0.27
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIKey: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): O=c1c(/N=N/c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: BUEDXYIDAXQIJX-GHVJWSGMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.38, ALogP 4.86, HBA 7, HBD 2, PSA 125.88, QED 0.28
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: LLVFONBLAPHSSW-ISLYRVAYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.3, ALogP 3.07, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: LAABPTRAXIQTMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.6, ALogP 5.55, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCCCC1
InChIKey: AFULPXULUUFPNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 270.34, ALogP 3.1, HBA 3, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccc(N(C)C)cc7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: BIAFKPZJIOCNAB-FUFFYMHYSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05023
Assay: Inhibition of human kidney Na(+)/K(+) ATPase alpha-1 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 912.13, ALogP 4.33, HBA 15, HBD 6, PSA 206.3, QED 0.15
Compound (SMILES): CC(=O)NC(=N)c1ccc2[nH]c(-c3cc(-c4ccc(CNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]5=C(/C=C/C6=C/C(=C/C=C7/N(C)c8ccc(S(=O)(=O)O)cc8C7(C)C)CCC6)C(C)(C)c6cc(S(=O)(=O)O)ccc65)NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc4)ccc3O)cc2c1
InChIKey: YHVGMXLYJGSRNH-WXLOQZPRSA-O
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) assessed as reduction in glutamate formation using NAAG as substrate preincubated for 30 mins followed by substrate addition by Amplex red assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1676.01
Compound (SMILES): CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)NCc4ccc(-c5ccc(O)c(-c6cc7cc(C(=N)N)ccc7[nH]6)c5)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: YUTDRYLTXYOYKI-QVOXVOKWSA-O
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA (unknown origin) assessed as reduction in glutamate formation using NAAG as substrate preincubated for 30 mins followed by substrate addition by Amplex red assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1633.98
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: NPYAFMQJDJQLDM-KJLBBCKYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2169.42
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: IWNDNZIEJVESKW-PSIGXANISA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 2113.31
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: RCPCOVYXSGVRJK-KOYNGFRYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 2085.26
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: QZVYYLNMGMZLQK-HSMSIHMLSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 2459.7
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WZFKAZVQVXJLIG-HDVWTYQSSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 2445.67
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: FIMCRJCXWPVSJJ-DXFSJPQPSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 2057.2
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: HIAHODQJOWWNNM-RTCBNLQWSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2155.39
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: KNTSGVVOWPFXEO-MXGFPLFXSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 2029.15
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: DQVXWEAULWZZDY-XOGKBQFTSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 2479.69
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N1CCCC1C(N)=O
InChIKey: FTQJFKLOICWWPC-ZLWFUBIOSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 2479.69
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: FDCJZUCBUREVKU-XOGKBQFTSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of Interleukin-8 (IL-8)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2479.69
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OGBVWZFRPYZBJN-ACIRYHQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 645.76, ALogP 3.21, HBA 11, HBD 6, PSA 183.75, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(C(C)(C)C)c1O
InChIKey: PGFWZTBYEKWFGQ-FGSUIDRYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.61, ALogP 2.39, HBA 10, HBD 5, PSA 145.78, QED 0.34
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TWCLKOCYGIQUJU-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 526.64, ALogP 2.15, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): O=S(=O)(O)C[C@H]1C(O[C@@H]2C(O)[C@H](C[C@@H]3[C@@H]4OC[C@H]3OC[C@@H]4O)O[C@H](CO)[C@@H]2OS(=O)(=O)O)O[C@@H]2CO[C@H]1[C@H]2OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KMVMWERUQZGGDY-OVKFURDVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 770.73, ALogP -6.34, HBA 20, HBD 9, PSA 333.42, QED 0.08
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCCO.O=S(=O)(O)CCCO
InChIKey: SLYIHEJWRZASEI-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 33807.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 620.75
Compound (SMILES): CCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: SQEIFOFNHSSNEE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.42, ALogP 3.89, HBA 8, HBD 1, PSA 125.07, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(-c5ccccc5)cc4)n3n2)cc1
InChIKey: KJSDXGKJLVBKGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 432.53, ALogP 4.44, HBA 6, HBD 1, PSA 90.35, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2ccc(F)cc2)cc1
InChIKey: JKZOOAHLJDXGMS-GZTJUZNOSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 257.31, ALogP 3.34, HBA 3, HBD 1, PSA 27.63, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2OC(=O)N2CCCC2)cc1
InChIKey: PFXHPNHMASADTP-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 30020 nM (pChEMBL 4.519999980926514)
Descriptors: MW 477.56, ALogP 4.84, HBA 6, HBD 0, PSA 79.39, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2cccc(Cl)c2Cl)CC1
InChIKey: RLTHVNZWWCSJRQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 463.37, ALogP 2.85, HBA 6, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@@H](C)C(=O)O)cc4O3)cc2)c1
InChIKey: VXXMODCVCHGPFW-YEDHMYMQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@@H](C)C(=O)O)cc4O3)nc2)c1
InChIKey: NKFHWFKTJZPFPV-BTBRQUNUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): N#C/C(=C/c1cccnc1)c1c[nH]c2ccccc12
InChIKey: YMYYQRZCCKBFBE-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.29, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): CN(CCN)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QPTBMDPOZNSWEZ-WSDLNYQXSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.49, ALogP 1.16, HBA 10, HBD 1, PSA 163.23, QED 0.3
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: KWDBAVJBAYGIMP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 431.45, ALogP 3.61, HBA 8, HBD 1, PSA 100.39, QED 0.48
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)n(C)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: RSGIEHXOEKBXKV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 633.58, ALogP 8.08, HBA 6, HBD 2, PSA 98.38, QED 0.16
Compound (SMILES): CN(Cc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Br)cc12
InChIKey: UNSNQEWWNXCKRM-DHRITJCHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.42, ALogP 3.69, HBA 9, HBD 0, PSA 126.31, QED 0.18
Compound (SMILES): CCN(CC)CCNc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: FFUJQEBVTFMRQD-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 4.08, HBA 5, HBD 1, PSA 53.94, QED 0.42
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: TZPOVCKUSGTABO-MDWZMJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 368.43, ALogP 3.8, HBA 5, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): O=C(O)CCCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIKey: YWCXAQVRBWFDCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: ATTKYDRYLKRMQD-AWCRTANDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 763, ALogP 2.03, HBA 10, HBD 7, PSA 230.58, QED 0.05
Compound (SMILES): COc1ccc(F)c(-c2ccc([C@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2)c1
InChIKey: VXXMODCVCHGPFW-WDXFSKPBSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 460.55, ALogP 6.78, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: SCMLGVPMSXTUNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.97, ALogP 4.49, HBA 7, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: ZJDZRYSPJVZFQT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.4, ALogP 3.5, HBA 8, HBD 1, PSA 125.07, QED 0.38
Compound (SMILES): Cc1c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn(-c2ccc(Cl)c(Cl)c2)c(=O)c1C
InChIKey: AATQZRYKNHNEDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 545.44, ALogP 6.08, HBA 7, HBD 0, PSA 73.39, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccccc1[N+](=O)[O-]
InChIKey: WWNGBNTXFPMNQC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.37, ALogP 3.49, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): CN(CCn1ccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: QXDGRWHIMSRKBI-AFUMVMLFSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.54, ALogP 2.1, HBA 11, HBD 0, PSA 155.03, QED 0.19
Compound (SMILES): CCN(CC)CCOc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: HFHYFHPUEDAFIS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 4.05, HBA 5, HBD 0, PSA 51.14, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2)c2nc(Nc3ccccc3)ncc21
InChIKey: WSEYPLGYXGUCPX-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.39, ALogP 4.18, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNc3cccc(CC(=O)O)c3)cc12
InChIKey: NQHKWYIATNUDKV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.53, ALogP 6.37, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1ccccc1)NS(C)(=O)=O
InChIKey: AVODGFIHVAISLK-MHZLTWQESA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 662.67, ALogP 5.19, HBA 8, HBD 2, PSA 115.21, QED 0.17
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCC(C)C(=O)O)sc12
InChIKey: XMYKJYXHQVRWEV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.49, ALogP 4.94, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)OC)cc1
InChIKey: OOSKSCNRPHFQNM-RXJZEZJSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 397.52, ALogP 4.64, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIKey: AKLYSRCTBBMCDZ-ZZHFZYNASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.52, ALogP 6.54, HBA 3, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1
InChIKey: LIOGFUGTDWLVAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.94, ALogP 4.81, HBA 7, HBD 0, PSA 73.39, QED 0.35
Compound (SMILES): CC(C)[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccccc3)nc21
InChIKey: OZDSTDXOAUEHIH-ZDUSSCGKSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.43, ALogP 3.89, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(F)cc3c12
InChIKey: MHURZKJMJCNXDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.26, ALogP 3.88, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3cccc(Cl)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VFLUQLHWTDDJRD-BGIGGGFGSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phosphate dehydrogenase coupled enzyme based spectrophotometric method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 519.98, ALogP 1.44, HBA 11, HBD 4, PSA 197.17, QED 0.14
Compound (SMILES): CN(C)CCCn1c(=O)c2nc3ccccc3nc2c2ccccc21
InChIKey: HCCVVQMBUIMTFR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.41, ALogP 3.05, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCCCC(=O)O)cc12
InChIKey: RKGSRYRHSHQAIK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.49, ALogP 5.09, HBA 3, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCCO2
InChIKey: OSLSJEGJCLYVFN-NSCUHMNNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccn3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: AFXWVOVMMKFRCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.37, ALogP 3.53, HBA 7, HBD 0, PSA 63.49, QED 0.5
Compound (SMILES): COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccc(F)cc3)[nH]1)=C2
InChIKey: RAJDZTMOAFQUGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.39, ALogP 3.32, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: FZNAHZCVWVQRSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 649.91, ALogP 7.88, HBA 7, HBD 1, PSA 70.47, QED 0.13
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3ccccc32)c2nc(Nc3cccnc3)ncc21
InChIKey: APKZTNIHDKUHTG-SFHVURJKSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.44, ALogP 3.93, HBA 5, HBD 1, PSA 71.01, QED 0.76
Compound (SMILES): Fc1ccc(C2CC(Oc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)C2)cc1
InChIKey: VEVSQMSRVIORSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 405.4, ALogP 5.16, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): CCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: GDRKZARFCIYVCI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 2.45, HBA 4, HBD 2, PSA 66.76, QED 0.76
Compound (SMILES): CN(CCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIKey: JSDWYKAIOMNQMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.66, ALogP 4.13, HBA 6, HBD 0, PSA 48.79, QED 0.37
Compound (SMILES): O=C(O)CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: YLYIQDOAPTZMNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 347.44, ALogP 4.9, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1ccc2c(-c3ccncc3)c[nH]c2n1
InChIKey: TZFBRBFUNGMUNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COCc1cc(C2CCc3ccc([C@@H](CC(=O)O)C4CC4)cc3O2)ccc1-c1cc(OC)ccc1F
InChIKey: JIVOYFAQIMQUAN-ALLRNTDFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 490.57, ALogP 6.68, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C(O)CCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: YKMVULOFOTWSES-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.47, ALogP 5.29, HBA 3, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: UADKXECVNWPEOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.71, ALogP 4.39, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C\CCO2
InChIKey: ZVYLYYBRLJOHMS-RQOWECAXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 527.63, ALogP 3.89, HBA 9, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): Clc1c(OCc2ccccn2)ccn2c(CC3CC3)nnc12
InChIKey: IFPNTBROOBJEGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 314.78, ALogP 3.31, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): NC(CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1)C(=O)O
InChIKey: VCEDNYUWRYIFLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.48, ALogP 4.22, HBA 4, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): Cc1cc2c(=O)n(CCCN(C)C)c3ccccc3c2nn1
InChIKey: SISIMIGLDXYSRU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.2, HBA 5, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccc(Cl)cc3Cl)CC2)c2ccc(Cl)cc21
InChIKey: RWTAFUNYOQBYMC-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 467.78, ALogP 3.5, HBA 5, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): Oc1cc(O)c(/C=N/Nc2cnc3ccccc3n2)cc1O
InChIKey: CORGIOKBBLUPQP-REZTVBANSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli K12 thymidine phosphorylase expressed in Escherichia coli preincubated for 10 mins followed by substrate addition measured up to 30 mins by spectrophotometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.29, ALogP 2.19, HBA 7, HBD 4, PSA 110.86, QED 0.26
Compound (SMILES): CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCN1CCOCC1
InChIKey: AZJHDRSPNKBZGF-MFKUBSTISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.55, ALogP 1.51, HBA 11, HBD 1, PSA 158.47, QED 0.25
Compound (SMILES): Cc1cccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)c1C
InChIKey: QSROKSRHRICBOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 4.75, HBA 6, HBD 0, PSA 50.6, QED 0.45
Compound (SMILES): Clc1c(OCc2cccnc2)ccn2c(CC3CC3)nnc12
InChIKey: BWNJRBUSCRVUHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.78, ALogP 3.31, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NHDULJUDNAJCLP-GOTSBHOMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccc(F)cc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ANAAEVFNRAOJLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 477.37, ALogP 4.27, HBA 6, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 = 21590 nM (pChEMBL 4.670000076293945)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): COc1cccc2c1OCC(C(=O)N1CCC[C@H]1c1ncc(-c3ccc(Cl)cc3)[nH]1)=C2
InChIKey: NROJVDXUALAQBY-FQEVSTJZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 3422 nM (pChEMBL 5.46999979019165)
Descriptors: MW 435.91, ALogP 4.88, HBA 4, HBD 1, PSA 67.45, QED 0.63
Compound (SMILES): CN(CCCCCNc1nc2ccccc2c2nc3ccccc3nc12)Cc1ccccc1
InChIKey: KXASECKYFKIYLW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.58, ALogP 6.05, HBA 5, HBD 1, PSA 53.94, QED 0.17
Compound (SMILES): CCN1CCN(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(N(C)C)cc3)c(O)c2)CC1
InChIKey: AQNHOTPGQVXKKX-KPKJPENVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 423.51, ALogP 3.49, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(NCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)cc1
InChIKey: NSVDAPCCMZJNJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCSc1ccc2ccccc2c1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: QORHOVBONBRRIW-KVBYWJEESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 784.04, ALogP 3.35, HBA 8, HBD 7, PSA 217.69, QED 0.05