lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)n1
InChIKey: CLEGDJQQHUTCOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: GKHIVNAUVKXIIY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.52, ALogP 4.82, HBA 6, HBD 3, PSA 104.82, QED 0.33
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)n1
InChIKey: CLEGDJQQHUTCOW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)n1
InChIKey: CLEGDJQQHUTCOW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)nc(NC2CCCCC2)n1
InChIKey: CLEGDJQQHUTCOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCOC(=O)c1nc2ccccn2c1[N+](=O)[O-]
InChIKey: MYRXPQNHKXKXMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to COX2 (unknown origin)
Measurement: Kd = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 235.2, ALogP 1.42, HBA 6, HBD 0, PSA 86.74, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccccn2c1[N+](=O)[O-]
InChIKey: AALLYEKQMKRVGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to COX2 (unknown origin)
Measurement: Kd = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 207.15, ALogP 0.94, HBA 5, HBD 1, PSA 97.74, QED 0.58
Compound (SMILES): Nc1c(C(=O)O)nc2ccccn12
InChIKey: RFUICONZPZXSGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to COX2 (unknown origin)
Measurement: Kd = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 177.16, ALogP 0.61, HBA 4, HBD 2, PSA 80.62, QED 0.67
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1C(C)C
InChIKey: LHHZLQASGVVOKD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 3.76, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1Cc1ccccc1)c1ccccc1C(=O)O
InChIKey: PIARYCZBLKOBDS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.41, ALogP 4.23, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1CCO)c1ccccc1C(=O)O
InChIKey: WXJOVHATLDUILX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.34, ALogP 2.17, HBA 4, HBD 2, PSA 94.91, QED 0.79
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1/C=C/C(N)=O)c1ccccc1C(=O)O
InChIKey: FUENBKOULKYZGM-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.35, ALogP 2.14, HBA 4, HBD 2, PSA 117.77, QED 0.61
Compound (SMILES): CC(=O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1N1CCCCC1
InChIKey: WVLFFIICCPOJOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.42, ALogP 3.63, HBA 4, HBD 1, PSA 77.92, QED 0.82
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(N(CC(C(=O)O)c2ccccc2)C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: SANMLOZPJODERW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 721.76, ALogP 3.88, HBA 10, HBD 5, PSA 218.1, QED 0.08
Compound (SMILES): CCC(CC(=O)O)N(C(=O)C(=O)O)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1
InChIKey: FSLOOOOENSTQRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 673.72, ALogP 3.26, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): COc1cc(/C=C2\Cc3ccccc3C2=O)ccc1OCCCn1ccnc1
InChIKey: DXTAJSPPLDLLFY-CPNJWEJPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Homo sapiens (human) aromatase assessed as 3H2O formation using [1beta,2beta-3H]testosterone as substrate by liquid scintillation counting analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 374.44, ALogP 4.18, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OCCCn1ccnc1
InChIKey: IDAGOVAIJMYEMA-CPNJWEJPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Homo sapiens (human) aromatase assessed as 3H2O formation using [1beta,2beta-3H]testosterone as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.44, ALogP 4.18, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccccc2OCCCn2ccnc2)Cc2ccccc21
InChIKey: GNSPUDULHOMIMP-XDJHFCHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Homo sapiens (human) aromatase assessed as 3H2O formation using [1beta,2beta-3H]testosterone as substrate by liquid scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.41, ALogP 4.17, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCn3ccnc3)c2)Cc2ccccc21
InChIKey: KOUJXJAMOBSQEX-CPNJWEJPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Homo sapiens (human) aromatase assessed as 3H2O formation using [1beta,2beta-3H]testosterone as substrate by liquid scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.41, ALogP 4.17, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BLJIHDOJSGZOBR-XTMLTMLVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.41, ALogP 0.45, HBA 11, HBD 4, PSA 168.69, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4(O)CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GCUDUXZVTHJHDZ-DBGWDLSPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.43, ALogP -0.32, HBA 10, HBD 5, PSA 145.78, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DUNKXLVWSLBCNL-LUKQQSODSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 397.44, ALogP 0.58, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXHLGWYQWDVEAA-SWQDORGXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.44, ALogP 0.93, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXHLGWYQWDVEAA-CDUMDVBJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.44, ALogP 0.93, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BXOVOPVQYZMELM-BWZSZYTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.46, ALogP 0.94, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccc(O)cc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QJGCTOHTASXNLV-UEXBNONGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.43, ALogP 0.63, HBA 10, HBD 5, PSA 145.78, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2
InChIKey: WERRUBKZVTWMKP-SYDIUPFYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 441.49, ALogP 1.33, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): CCCOc1ccc2c(c1)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2
InChIKey: KBFKVYVKGVMQFS-OPIJFSDVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.52, ALogP 1.72, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2
InChIKey: GYVDRITUWHYJRF-OPIJFSDVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 455.52, ALogP 1.71, HBA 10, HBD 4, PSA 134.78, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5ccc(OCc6ccccc6)cc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WOEJISQQQWVQMD-FOYDDCNASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 7656 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.56, ALogP 2.51, HBA 10, HBD 4, PSA 134.78, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCc5c(O)cccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNJPNTPHBLHSGS-LUKQQSODSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 413.43, ALogP 0.63, HBA 10, HBD 5, PSA 145.78, QED 0.42
Compound (SMILES): COc1cccc2c1CCCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XCOUSHQJELVFKS-OHYWOBESSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.46, ALogP 0.94, HBA 10, HBD 4, PSA 134.78, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCCNC4)nn23)cc1
InChIKey: IFPOOFCCNJJYIN-HNNXBMFYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: Inhibition of Plasmodium falciparum protein kinase 7
Measurement: IC50 = 2098.94 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.38, ALogP 2.43, HBA 6, HBD 2, PSA 78.04, QED 0.78
Compound (SMILES): Cc1ccc2cc(C3CC(c4sccc4Cl)=NN3)c(Cl)nc2c1
InChIKey: YXLWPRMAXINOTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.29, ALogP 5.35, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): Cc1ccc2cc(C3CC(c4cc(Cl)sc4Cl)=NN3)c(Cl)nc2c1
InChIKey: ICEPXSIJDOVNCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.73, ALogP 6, HBA 4, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(OC)c1OC
InChIKey: CHKCKZJOXKQZMG-DHZHZOJOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured after 15 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.4, ALogP 4.76, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: DGSQGDFAIYDMJB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.67, ALogP 5.06, HBA 9, HBD 2, PSA 94.48, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: VYTNOCFJTRVNNX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 470.6, ALogP 4.23, HBA 9, HBD 2, PSA 94.48, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: HJLWVXORMSWNAR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 486.59, ALogP 3.47, HBA 10, HBD 2, PSA 103.71, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: PTGNGDXCVQAGJU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 518.64, ALogP 5.02, HBA 9, HBD 2, PSA 94.48, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: WXSYBMKCIOHMEM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 546.69, ALogP 5.45, HBA 9, HBD 2, PSA 94.48, QED 0.19
Compound (SMILES): CSc1ncc(C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)n1Nc1ccccc1
InChIKey: JTMXDNLBHNHBSW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 498.65, ALogP 5.01, HBA 9, HBD 2, PSA 94.48, QED 0.41
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: XCGVOMGRGGGBCB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 500.62, ALogP 3.86, HBA 10, HBD 2, PSA 103.71, QED 0.29
Compound (SMILES): CSc1ncc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OC(C)C)n1Nc1ccccc1
InChIKey: WKTNXKIWYZUESG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 532.67, ALogP 5.41, HBA 9, HBD 2, PSA 94.48, QED 0.28
Compound (SMILES): CSc1ncc(C2C(C(=O)OCCCc3ccccc3)=C(C)NC(C)=C2C(=O)OC(C)C)n1Nc1ccccc1
InChIKey: NHBDEPGSXNNZHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 560.72, ALogP 5.84, HBA 9, HBD 2, PSA 94.48, QED 0.17
Compound (SMILES): CSc1ncc(C2C(C(=O)OCC3CCCCC3)=C(C)NC(C)=C2C(=O)OC(C)C)n1Nc1ccccc1
InChIKey: FIERRRFWSJVAHJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 538.71, ALogP 5.79, HBA 9, HBD 2, PSA 94.48, QED 0.31
Compound (SMILES): CSc1ncc(C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)n1Nc1ccccc1
InChIKey: WCSSBYKVUOAOAO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 512.68, ALogP 5.11, HBA 9, HBD 2, PSA 94.48, QED 0.33
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: AWBMTDDJCTVDBH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 516.62, ALogP 3.09, HBA 11, HBD 2, PSA 112.94, QED 0.25
Compound (SMILES): CSc1ncc(C2C(C(=O)OC3CCCC3)=C(C)NC(C)=C2C(=O)OC2CCCC2)n1Nc1ccccc1
InChIKey: VTIQZOBWMLEWAZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 536.7, ALogP 5.69, HBA 9, HBD 2, PSA 94.48, QED 0.33
Compound (SMILES): CSc1ncc(C2C(C(=O)OC3CCCCC3)=C(C)NC(C)=C2C(=O)OC2CCCCC2)n1Nc1ccccc1
InChIKey: ONQSYVHDDGNKBY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 564.75, ALogP 6.47, HBA 9, HBD 2, PSA 94.48, QED 0.28
Compound (SMILES): CSc1ncc(C2C(C(=O)OCC3CCCCC3)=C(C)NC(C)=C2C(=O)OCC2CCCCC2)n1Nc1ccccc1
InChIKey: ZSAQOFMKODYKIG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 592.81, ALogP 6.96, HBA 9, HBD 2, PSA 94.48, QED 0.23
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: TUCONRIXYFPWPE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 428.51, ALogP 3.06, HBA 9, HBD 2, PSA 94.48, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: FRPQGWQMANFPMO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 456.57, ALogP 3.84, HBA 9, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: IMJVYBJTSMRHIG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.62, ALogP 4.62, HBA 9, HBD 2, PSA 94.48, QED 0.37
Compound (SMILES): CSc1ncc(C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)n1Nc1ccccc1
InChIKey: LQXPMDUUHMHMLI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 484.62, ALogP 4.62, HBA 9, HBD 2, PSA 94.48, QED 0.41
Compound (SMILES): CSc1ncc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)n1Nc1ccccc1
InChIKey: INUDZEACQKDNLY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.68, ALogP 5.4, HBA 9, HBD 2, PSA 94.48, QED 0.39
Compound (SMILES): CSc1ncc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)n1Nc1ccccc1
InChIKey: SIORMLOYFZHSSH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 580.71, ALogP 6.2, HBA 9, HBD 2, PSA 94.48, QED 0.17
Compound (SMILES): CSc1ncc(C2C(C(=O)OCCc3ccccc3)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)n1Nc1ccccc1
InChIKey: OGAWXVXVNKKIPZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 608.76, ALogP 6.29, HBA 9, HBD 2, PSA 94.48, QED 0.14
Compound (SMILES): CSc1ncc(C2C(C(=O)OCCCc3ccccc3)=C(C)NC(C)=C2C(=O)OCCCc2ccccc2)n1Nc1ccccc1
InChIKey: OVQLLOVOUUOALY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 636.82, ALogP 7.07, HBA 9, HBD 2, PSA 94.48, QED 0.09
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: LNSJWAFZRBNAKX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 442.54, ALogP 3.45, HBA 9, HBD 2, PSA 94.48, QED 0.5
Compound (SMILES): CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: VFUPEPKROYBXOD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 456.57, ALogP 3.84, HBA 9, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: XRNGDZVBKNEJNG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.57, ALogP 3.84, HBA 9, HBD 2, PSA 94.48, QED 0.48
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: RPOPNXKXWRWXTB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 472.57, ALogP 3.08, HBA 10, HBD 2, PSA 103.71, QED 0.32
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cnc(SC)n1Nc1ccccc1
InChIKey: POILPXATESXRQC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 504.61, ALogP 4.63, HBA 9, HBD 2, PSA 94.48, QED 0.34
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1
InChIKey: GNPCXTZMHINXLI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.35, ALogP 2.73, HBA 5, HBD 2, PSA 93.5, QED 0.51
Compound (SMILES): COc1cc(C)ccc1NC(=S)NC(=O)c1ccccc1
InChIKey: LXHBOXGTRFTFNH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 300.38, ALogP 3.13, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIKey: BSIDDQFFIIYKEX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.43, ALogP 4.61, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): CC(C)(C)NC(=S)NC(=O)c1ccccc1
InChIKey: IAHAXKLLYOLNNP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.34, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C(NC(=S)Nc1ccncc1)c1ccccc1
InChIKey: ROPVLJQRWFTWCT-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 257.32, ALogP 2.21, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)c2ccccc12)c1ccccc1
InChIKey: CXCWZYFGFKOMAO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.29, ALogP 4.73, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: KFDSYGAJDHZDSS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 314.45, ALogP 3.26, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1
InChIKey: DBOBDMZHSHKLSJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 194.26, ALogP 1.52, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1C
InChIKey: BKZLZUAYGACVIP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 208.29, ALogP 1.83, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(Cl)cc1
InChIKey: CLLWVBNQTOJUTJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 228.7, ALogP 2.17, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(Br)cc1
InChIKey: FENMYHXZFZIOBF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 273.15, ALogP 2.28, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CC(=O)NC(=S)Nc1cc(Cl)ccc1Cl
InChIKey: LWPMGZCXSYNHKO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 263.15, ALogP 2.83, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CCOc1ccc(OCC)c(NC(=S)NC(C)=O)c1
InChIKey: LJYVWEQFCQGURN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.37, ALogP 2.32, HBA 4, HBD 2, PSA 59.59, QED 0.81
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: WWEPEHTZVNBUOF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 341.15, ALogP 3.3, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=S)NC(C)=O
InChIKey: WIBDNFIDRNBQRI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 269.28, ALogP 1.44, HBA 5, HBD 2, PSA 93.5, QED 0.49
Compound (SMILES): COc1cc(C)ccc1NC(=S)NC(C)=O
InChIKey: RUUPZOPPRUKVEN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 238.31, ALogP 1.84, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QQHYLSZLIKBEKT-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 286.36, ALogP 3.31, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: AXPRMDYKAXLVKB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 279.37, ALogP 1.36, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CC(=O)NC(=S)NC(C)(C)C
InChIKey: WDXSAZDAJYIOHV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 174.27, ALogP 0.8, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CC(=O)NC(=S)Nc1ccncc1
InChIKey: RDYSSEIHCYVXAU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 195.25, ALogP 0.91, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(Br)c2ccccc12
InChIKey: XLPBVBBRFPTBEZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.22, ALogP 3.44, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CC(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIKey: GTIFTXDMWDSONZ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 252.38, ALogP 1.97, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)c1ccccc1
InChIKey: LTGMLAWCHYYTCQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.36, ALogP 3.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cc1)c1ccccc1
InChIKey: DZERXFZLQUSBAG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.23, ALogP 3.58, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: DEWHSBUUMWHCGU-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.22, ALogP 4.12, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCOc1ccc(OCC)c(NC(=S)NC(=O)c2ccccc2)c1
InChIKey: VJUCRMXGRWDFOX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 344.44, ALogP 3.61, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1
InChIKey: XXCZOBBDHUWLSJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.22, ALogP 4.59, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CNCOc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: GRFVCGSENMYZKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 488.63, ALogP 5.96, HBA 6, HBD 1, PSA 63.94, QED 0.13
Compound (SMILES): CCN(CCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIKey: LHKSPQCYJKIEEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 488.58, ALogP 5.74, HBA 6, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/c2ccccc2O)cc1
InChIKey: OEJXTWLBSDOISG-NTEUORMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl- alpha-D-glucopyranoside as substrate preincubated for 5 min before addition of substrate measured after 10 min
Measurement: IC50 = 22720 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.23, ALogP 3.05, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc(Cl)cc1
InChIKey: VSAVFQLPHIEAFP-LZYBPNLTSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.58, ALogP 4.56, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): COc1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: TYBHINZUFBWUMY-CXUHLZMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl- alpha-D-glucopyranoside as substrate preincubated for 5 min before addition of substrate measured after 10 min
Measurement: IC50 = 74110 nM (pChEMBL 4.130000114440918)
Descriptors: MW 306.16, ALogP 3.91, HBA 3, HBD 1, PSA 41.82, QED 0.87
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc(SCc2ccccc2Br)[nH]c1=O
InChIKey: RFHRVIYOZXBFDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.18, ALogP 5.13, HBA 4, HBD 1, PSA 69.54, QED 0.42
Compound (SMILES): COc1cc(CSc2nc(-c3cccc(C)c3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: NBMIRQILVSRCQW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.47, ALogP 3.93, HBA 6, HBD 1, PSA 88, QED 0.5
Compound (SMILES): COc1cc(CSc2nc(-c3ccccc3C)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: OQANIMCCVZGLDC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.47, ALogP 3.93, HBA 6, HBD 1, PSA 88, QED 0.5
Compound (SMILES): Cc1ccccc1-c1nc(SCc2ccccc2Br)[nH]c(=O)c1C#N
InChIKey: CLPYIGAYOCBKQV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 412.31, ALogP 4.67, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccccc2C(F)(F)F)nc(SCc2ccccc2Br)[nH]c1=O
InChIKey: WQBMXUWFUZKAAC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 466.28, ALogP 5.38, HBA 4, HBD 1, PSA 69.54, QED 0.41
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccc(C(C)C)cc3)c(C#N)c(=O)[nH]2)c1
InChIKey: YDRBSINVDKYSAU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.5, ALogP 5.03, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CC(C)c1ccc(-c2nc(SCc3cccc([N+](=O)[O-])c3)[nH]c(=O)c2C#N)cc1
InChIKey: KHZKJQGDIPIAIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 4.63, HBA 6, HBD 1, PSA 112.68, QED 0.28
Compound (SMILES): CCCCCSc1nc(-c2cccc(C(F)(F)F)c2)c(C#N)c(=O)[nH]1
InChIKey: ATTAHTUZBXIMKM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.4, ALogP 4.61, HBA 4, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COc1cc(CSc2nc(-c3ccc(F)cc3F)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: VSRSLXLQXIZXNK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.42, ALogP 3.9, HBA 6, HBD 1, PSA 88, QED 0.49
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccc(F)cc3F)c(C#N)c(=O)[nH]2)c1
InChIKey: VIMHMVNZQQYGCW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.4, ALogP 4.19, HBA 4, HBD 1, PSA 69.54, QED 0.55
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2F)nc(SCc2ccccc2Br)[nH]c1=O
InChIKey: VDCOXGVULQTOKW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 434.26, ALogP 4.64, HBA 4, HBD 1, PSA 69.54, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2F)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIKey: VKSPHQQSLSJJRP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 400.37, ALogP 3.79, HBA 6, HBD 1, PSA 112.68, QED 0.3
Compound (SMILES): COc1cc(CSc2nc(-c3ccc(Cl)cc3Cl)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: BBGWUECHEXZJNB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 448.33, ALogP 4.92, HBA 6, HBD 1, PSA 88, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)nc(SCc2ccc(OC(F)(F)F)cc2)[nH]c1=O
InChIKey: HZFRPMRQPFCDEY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.28, ALogP 5.81, HBA 5, HBD 1, PSA 78.77, QED 0.37
Compound (SMILES): COc1cc(CSc2nc(-c3ccc(Br)cc3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: FDYXBYFZUUVNSV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 458.34, ALogP 4.38, HBA 6, HBD 1, PSA 88, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIKey: UCHAVNOMNSDYPL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.28, ALogP 4.27, HBA 6, HBD 1, PSA 112.68, QED 0.27