lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
InChIKey: YTCSFDOWBQOSJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.34, ALogP 2.71, HBA 7, HBD 1, PSA 103.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc([N+](=O)[O-])cc2)CS3)cc1
InChIKey: QENORYOIJXQFHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.44, ALogP 1.86, HBA 9, HBD 1, PSA 146.37, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccccc4)nn23)cc1
InChIKey: IKEZPRQGHTVWCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.42, ALogP 2.17, HBA 7, HBD 1, PSA 103.24, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRFKWGNAWXLAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.45, ALogP 2.48, HBA 7, HBD 1, PSA 103.24, QED 0.6
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRYUHNRSWIZABG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.45, ALogP 2.18, HBA 8, HBD 1, PSA 112.47, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(F)cc4)nn23)cc1
InChIKey: YGPZEHFZOXHSQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 2.31, HBA 7, HBD 1, PSA 103.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: ZGOJGPOZFPRXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 391.87, ALogP 2.82, HBA 7, HBD 1, PSA 103.24, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: MANUNSBJHRSRMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 436.32, ALogP 2.93, HBA 7, HBD 1, PSA 103.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1
InChIKey: DBTDUXPSLRNUSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.42, ALogP 2.08, HBA 9, HBD 1, PSA 146.38, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: DRDFALFWDKGTMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 332.41, ALogP 2.24, HBA 5, HBD 2, PSA 93.77, QED 0.72
Compound (SMILES): Cc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NNPAMCRBLMSOOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 346.44, ALogP 2.55, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): COc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQLSHAWXMXDQLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.44, ALogP 2.25, HBA 6, HBD 2, PSA 103, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1
InChIKey: SNJHXIQXIMEJEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.4, ALogP 2.38, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIKey: YNLOXUUJKODKTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.86, ALogP 2.9, HBA 5, HBD 2, PSA 93.77, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1
InChIKey: PMKDHJVYMFOUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 411.31, ALogP 3.01, HBA 5, HBD 2, PSA 93.77, QED 0.65
Compound (SMILES): C#CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: ZUCHADSRYKMTHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 228.25, ALogP 2.59, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIKey: OEXZPKYNJLXYDG-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 1.059 nM (pChEMBL 8.970000267028809)
Descriptors: MW 712.85, ALogP 5.71, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C
InChIKey: LCHMHYPWGWYXEL-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Transfection Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager).
Measurement: EC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 762.91, ALogP 6.86, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: YMCAVGXTSCNFDE-BBACVFHCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 796.93, ALogP 5.58, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: ZKQIRZBNHQBAND-YYADALCUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 384.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 639.68, ALogP 5.93, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Berlin/10/04(H3N2) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: ZOEBHIRPMYPPES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ONMWMTXOTQHHNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 476.55, ALogP 5.6, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: IYWYFYIMWVPDMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.52, ALogP 5.21, HBA 6, HBD 0, PSA 68.71, QED 0.29
Compound (SMILES): Cc1c(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: MOCKMRLKGXHIFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 490.58, ALogP 5.91, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): O=c1oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ZPSMXADKWDNPGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): Cn1c(-c2c[nH]nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: JGMBDYVHJQPCAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 3.07, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cn1c(-c2cn(CCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SCFAXAIGJNYTQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.38, ALogP 2.54, HBA 7, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): CCOP(=O)(CCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1)OCC
InChIKey: GXZIHMSRYZODGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.47, ALogP 4.81, HBA 9, HBD 0, PSA 96.95, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: VIZCCOPDAKHRKH-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 4.75, HBA 7, HBD 2, PSA 94.02, QED 0.42
Compound (SMILES): Cn1c(-c2cn(-c3cccc(C(=O)O)c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: AWDXPJVBIPFUMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): Cn1c(-c2cn(CCP(=O)([O-])[O-])nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1.[Na+].[Na+]
InChIKey: KTAAEGBHFHOMIG-UHFFFAOYSA-L
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.36, ALogP 2.72, HBA 7, HBD 2, PSA 118.95, QED 0.45
Compound (SMILES): Cl.Cn1c(-c2cn([C@H]3CCNC[C@@H]3F)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: HCPVVGFCXFZSCV-QQTWVUFVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.46, ALogP 3.42, HBA 7, HBD 1, PSA 73.45, QED 0.55
Compound (SMILES): Cn1c(-c2cn(-c3ccc(C(=O)O)cc3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: PSOABNHNKXPGIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GDSKPIAEYNJODX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 7 mins followed by NADPH addition and measured by LC-MS/MS analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 554.38
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(F)(F)F)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: MSRFVAYVUUHQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1
InChIKey: WXXOCGISBCTWPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in HEK293T cells co-expressing Galpha subunit and PLC-beta3 by split luciferase complementation assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: IEQWLCPCYRLINB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 512.7, ALogP 3.53, HBA 5, HBD 0, PSA 68.2, QED 0.17
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: OHRQLLDJJMTURM-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 526.72, ALogP 3.92, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1.[Br-].[Br-]
InChIKey: KVUWPZMKOMGJMN-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 560.74, ALogP 4.44, HBA 5, HBD 0, PSA 68.2, QED 0.19
Compound (SMILES): C#CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: ZUCHADSRYKMTHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 228.25, ALogP 2.59, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIKey: OEXZPKYNJLXYDG-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 1.331 nM (pChEMBL 8.880000114440918)
Descriptors: MW 712.85, ALogP 5.71, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C
InChIKey: LCHMHYPWGWYXEL-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Transfection Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager).
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 762.91, ALogP 6.86, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: YMCAVGXTSCNFDE-BBACVFHCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 796.93, ALogP 5.58, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: ZKQIRZBNHQBAND-YYADALCUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 639.68, ALogP 5.93, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Jena/5258/2009(H1N1) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): O=c1oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ZPSMXADKWDNPGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Receptor Assay: Competitive binding test for receptors: 20 μl of each of the test compounds and 20 μl of the radioactive ligand together with 160 μl of the receptor proteins were added into the reaction tubes, and the final concentrations of the test compound and the positive drug were all 10 μmol/L. After 50 min of incubation in 30° C. water bath, the tubes were immediately moved to ice bath to terminate the reactions. GF/C glass fiber filter papers were used for rapid sucking filtration on a Millipore cell sample collector, elution buffer (50 mM Tris-HCl, PH 7.4) was applied for 3 ml×3 times, and microwave was applied for 4-5 min for drying. The filter papers were moved into 0.5 ml centrifuge tubes, and 500 μl of lipid-soluble scintillation solution was added. The tubes were allowed to stand still for over 30 min in dark, and the intensities of radioactivity were measured by a counter.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): Cn1c(-c2c[nH]nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: JGMBDYVHJQPCAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 3.07, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cn1c(-c2cn(CCO)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: SCFAXAIGJNYTQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.38, ALogP 2.54, HBA 7, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): CCOP(=O)(CCn1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)n2C)nn1)OCC
InChIKey: GXZIHMSRYZODGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.47, ALogP 4.81, HBA 9, HBD 0, PSA 96.95, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: VIZCCOPDAKHRKH-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 4.75, HBA 7, HBD 2, PSA 94.02, QED 0.42
Compound (SMILES): Cn1c(-c2cn(-c3ccc(C(=O)O)cc3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: PSOABNHNKXPGIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.44, ALogP 4.23, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: GDSKPIAEYNJODX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate preincubated for 7 mins followed by NADPH addition and measured by LC-MS/MS analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 554.38
Compound (SMILES): COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(F)(F)F)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: MSRFVAYVUUHQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 603.53, ALogP 5.14, HBA 8, HBD 2, PSA 129.2, QED 0.26
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
InChIKey: OEXZPKYNJLXYDG-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Replicon Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager). HCV subgenomic replicon containing cells in the control cultures have high luciferase expression in the absence of any inhibitor. The inhibitory activity of the compound was monitored, enabling a dose-response curve for each test compound.
Measurement: EC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 712.85, ALogP 5.71, HBA 8, HBD 4, PSA 174.64, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C
InChIKey: LCHMHYPWGWYXEL-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Transfection Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager).
Measurement: EC50 = 0.184 nM (pChEMBL 9.729999542236328)
Descriptors: MW 762.91, ALogP 6.86, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Jena/5555/09(H1N1) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): O=c1oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ZPSMXADKWDNPGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Receptor Binding Assay: (1) The prepared membrane was first applied with appropriate amount of homogenized liquid, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer were added into each reaction tube.(3) 100 uL of homogenized liquid was added into the total binding tube (TB), 100 uL of mianserin (final concentration 10-5 M) was added into the non-specific binding tube (NB), and 100 uL of the test compound (final concentration 10-5 M) was added into the specific binding tube (SB) for each compound.(4) 10 uL of radioactive ligand [3H]-mesulergine was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample).(5) Each of the reaction tubes was incubated at 37 degree.
Measurement: IC50 = 1893.6 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: VIZCCOPDAKHRKH-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.47, ALogP 4.75, HBA 7, HBD 2, PSA 94.02, QED 0.42
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp technique
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C
InChIKey: LCHMHYPWGWYXEL-ZYADHFCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Transient Transfection Assay: In a transient set-up, a Huh-7 lunet hepatoma cell line was transiently transfected with an autonomously replicating RNA encoding a bi-cistronic expression construct. This construct comprises a firefly luciferase reporter gene preceding the NS3-NS5B subgenomic region of HCV (genotype 1a H77 or 1b Con1). Translation of the HCV subgenomic region is mediated by an internal ribosome entry site of encephalomyocarditis virus. The construct is furthermore flanked by 5' and 3' untranslated regions of HCV (genotype 1a H77 or 1b Con 1, respectively), which allow for replication of the RNA. In addition to the wild-type constructs, site-directed mutations were introduced into the transient HCV genotype 1b replicon in the gene encoding for the non-structural protein 5A (NS5A). More precisely, amino acid residues 28, 30, 31 and 93 in NS5A were independently altered. Cells were plated in 384 well plates in the presence of test and control compounds, which were added in various concentrations. Following an incubation of two days, replication of the HCV subgenomic replicon RNA was measured by assaying luciferase activity (using standard luciferase assay substrates and reagents and a Perkin Elmer ViewLux™ ultraHTS microplate imager).
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 762.91, ALogP 6.86, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/HH/1580/09(H1N1) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12
InChIKey: GWVIOFUJTJGECV-ZWKOTPCHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
InChIKey: GWVIOFUJTJGECV-MSOLQXFVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 339.44, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47