lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)cnc2C(N)=O)c1
InChIKey: ZMPWABKGLZAGLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.4, ALogP 1.84, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1
InChIKey: AQIMRZVVRRUVKP-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.42, ALogP 1.32, HBA 7, HBD 4, PSA 128.18, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: OVSQQNNOSFCOQB-DZGCQCFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 404.5, ALogP 0.86, HBA 8, HBD 4, PSA 153.09, QED 0.57
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1
InChIKey: LQOICNDBWYGHPJ-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radio-labeled MK-499 from ERG channel in human embryonic kidney cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 392.49, ALogP 0.72, HBA 8, HBD 4, PSA 153.09, QED 0.51
Compound (SMILES): Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CCS(C)(=O)=O)cnc2C(N)=O)c1
InChIKey: VLNPTNLCXAVWMC-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.51, ALogP 1.11, HBA 8, HBD 4, PSA 153.09, QED 0.48
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C(F)(F)F)n1
InChIKey: WEMLZLDOVOESKB-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.4, ALogP 3.02, HBA 6, HBD 4, PSA 118.95, QED 0.62
Compound (SMILES): COc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: FKIIXDSAFIESPT-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.46, ALogP 2.32, HBA 7, HBD 4, PSA 128.18, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)nc(C)c1-c1cnn(C)c1
InChIKey: ONQXJCAIAGVKRH-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.55, ALogP 3.02, HBA 8, HBD 4, PSA 136.77, QED 0.47
Compound (SMILES): Cc1cc(CC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIKey: KCBDSUFULWMYMV-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 412.54, ALogP 2.62, HBA 7, HBD 5, PSA 139.18, QED 0.47
Compound (SMILES): Cc1cc(C(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIKey: GAKAFNUKJGXLLC-JKSUJKDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.51, ALogP 2.54, HBA 7, HBD 5, PSA 139.18, QED 0.5
Compound (SMILES): Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cc(OCC(C)(C)O)n1
InChIKey: GKCOFLVDCMKDGE-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 429.53, ALogP 1.85, HBA 9, HBD 5, PSA 161.3, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)nc(-n2nccn2)n1
InChIKey: NVIPEZKGZKSMPT-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG channel expressed in human embryonic kidney cells assessed as tail current amplitude measured for 3 to 30 mins by PatchXpress electrophysiology assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 408.47, ALogP 1.29, HBA 10, HBD 4, PSA 162.55, QED 0.47
Compound (SMILES): COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: MICOMLRETSSUOK-DZGCQCFKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 420.5, ALogP 0.56, HBA 9, HBD 4, PSA 162.32, QED 0.52
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1-c1nc2ccccc2[nH]1
InChIKey: WVYPOHDPGYBAGO-UONOGXRCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.43, ALogP 2.41, HBA 5, HBD 4, PSA 122.71, QED 0.58
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1-c1cc2ccccc2[nH]1
InChIKey: YACNMLLIRLXUQZ-GXTWGEPZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-IgE-activated human basophils assessed as CysLT release in whole blood preincubated with IL-3 primed blood for 30 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.43, ALogP 2.41, HBA 5, HBD 4, PSA 122.71, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(-c3nc(N[C@@H]4CCOC[C@@H]4N)cnc3C(N)=O)cc12
InChIKey: HVQAATXUCFUOMV-WCQYABFASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full-length GST-tagged human Syk preincubated for 10 mins followed by peptide substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 382.42, ALogP 1.26, HBA 7, HBD 4, PSA 141.17, QED 0.52
Compound (SMILES): C#CCNCC(=C)c1cccc(OCc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: ITIUIMALJWNJLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 295.36, ALogP 3.64, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(OCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: HVZSPEIALWZYQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: BOXGDCDSPNFKRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(COc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IDSJAJOJZAECRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(CNc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: LOEKCRHQOYSCEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(CNc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: UUJLACWFXORATN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: JAODNKMQJYWMEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: YZMMIKVAAIZQTM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 379.34, ALogP 3.04, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: BVYKJJVMJBRGCE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: VKXSZJZRNLSGTM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.43, ALogP 1.43, HBA 6, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: YOFSZHJBQOKORL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.35, ALogP 1.89, HBA 5, HBD 3, PSA 105.46, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)c(Cl)c1
InChIKey: RMJVKZFRLDEYOS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2)cc1
InChIKey: WEZUWBUJRJCUNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.8, ALogP 3.15, HBA 4, HBD 3, PSA 64.6, QED 0.59
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccccc2)C1=O
InChIKey: LNFNYVNCDUDQFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.41, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc3ncccc3c2)C1=O
InChIKey: RSKIXUXUCRJFFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 3, PSA 94.56, QED 0.48
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccc(F)cc2)c1.O=C(O)C(=O)O
InChIKey: FVBZOKZNHKLZQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: KDZDOHPBGPPMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: AVTNBSROSZRKGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: WLSZBLQYISUJHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccc(F)cc2)c1.O=C(O)C(=O)O
InChIKey: WAALBIUSMUHHEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2cccc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: NBBOTSKXYPNPPI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: SYYCBLJKNMVSBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCNCC(=C)c1cccc(COc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: FXKOQEXIXRXQGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 277.37, ALogP 3.5, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): C#CCN(C)CCCC(=C)c1ccccc1.O=C(O)C(=O)O
InChIKey: CEXSNSLQNPPLKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 213.32, ALogP 3.05, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCN(C)CC(=C)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: FBJYEZJLJBCJFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 213.32, ALogP 2.74, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): C#CCN(C)CC(=C)Cc1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: AIDMJVDHFJSCJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.28, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C#CCN(C)C/C(=C/F)c1ccccc1.O=C(O)C(=O)O
InChIKey: REALMJJWDUJAEL-ALUHPYBCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 203.26, ALogP 2.56, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: MTIUIONOSXWBPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: FBKHQAFQQFUPEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: AMUVYAQUXXWLQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.17, ALogP 3.03, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Br)cc1.Cl
InChIKey: PYKQNVNZZTYKHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.17, ALogP 3.03, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1F.Cl
InChIKey: OGSCYKWTSVGWSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: PFIXNTZXPYGWLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)cc1.Cl
InChIKey: IMQNKOHHICJYEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1OC.Cl
InChIKey: SGMPHURIQULEOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: IJHSAMLNCJFFFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(OC)cc1.Cl
InChIKey: SHHBTPHBZYKVCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: RCDBYSLBVSMHDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccoc1.O=C(O)C(=O)O
InChIKey: OMZXPQCNGXKHFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 175.23, ALogP 1.86, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1cccs1.Cl
InChIKey: BEOBVKAPEKVAAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 191.3, ALogP 2.33, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCNCC(=C)c1ccccc1.Cl
InChIKey: JHQZCWVLEOFVIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 171.24, ALogP 1.92, HBA 1, HBD 1, PSA 12.03, QED 0.54
Compound (SMILES): C#CCN(CC)CC(=C)c1ccccc1.O=C(O)C(=O)O
InChIKey: UGUZZNYWXKQWDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 199.3, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CC(C)N(C)CC(=C)c1ccccc1.O=C(O)C(=O)O
InChIKey: INNPOPBIBCAVLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 199.3, ALogP 2.65, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1.Cl
InChIKey: XCBZPJYEYUMBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 185.27, ALogP 2.26, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1ccco1.O=C(O)C(=O)O
InChIKey: MGZIAFZDGAQSSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytryptamine substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 175.23, ALogP 1.86, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(C)c(C)c1.O=C(O)C(=O)O
InChIKey: ZZWWGYKUFAQKIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.32, ALogP 2.88, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: LABZQJINYDQBKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.25, ALogP 2.54, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: CWUNVNVQJSBWPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.16, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(C)c1.O=C(O)C(=O)O
InChIKey: DGHVCKSHXVXMDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 217.29, ALogP 2.71, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: SVNMOKUVSACKEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.74, ALogP 3.23, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(Cl)c1.O=C(O)C(=O)O
InChIKey: YJBOQSCTVNRYFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetaldehyde substrate after 20 mins by liquid scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 237.71, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: VOYATJRBIIBIOP-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.41, ALogP 4.53, HBA 5, HBD 1, PSA 68.53, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1ccn(Cc2ccc(F)cc2)c1
InChIKey: KAYFOLZMDVWTDQ-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.32, ALogP 2.86, HBA 5, HBD 1, PSA 68.53, QED 0.38
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIKey: SLMSCVSOOLFHGL-MWIIGANGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.46, ALogP 4.49, HBA 6, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIKey: FKGPUWHLZAWVBY-UNMKBGRBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.44, ALogP 4.43, HBA 6, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: FMQUECSPXGHIFM-MWIIGANGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 419.45, ALogP 4.93, HBA 5, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccn(Cc2ccc(F)cc2)c1
InChIKey: ZKMYHGHXGIMCOF-ZMCAKAGVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 343.35, ALogP 3.26, HBA 5, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: DYFWELUUKCUMJF-WBSMNGCKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 419.45, ALogP 4.93, HBA 5, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: DMVPQCWNNLBMED-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.32, ALogP 2.86, HBA 5, HBD 1, PSA 68.53, QED 0.38
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: HVFNTCHQZALQNN-XKZIYDEJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.41, ALogP 4.53, HBA 5, HBD 1, PSA 68.53, QED 0.28
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: YHFZSBLTKCZTPX-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 365.36, ALogP 4.05, HBA 4, HBD 2, PSA 79.53, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccn(Cc2ccc(F)cc2)c1
InChIKey: IFEXVYKQUYKHHL-AUWJEWJLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): N/C(=C\C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)C(=O)O
InChIKey: DFLZMXAKNICYGN-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.38, ALogP 3.45, HBA 4, HBD 2, PSA 85.32, QED 0.52
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1
InChIKey: VQPMBYHMQIXPFU-SNOGGGIRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.41, ALogP 4.02, HBA 5, HBD 2, PSA 96.6, QED 0.33
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1
InChIKey: DXHNHUQTOPCXAG-SNTPLNSLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.38, ALogP 3.96, HBA 5, HBD 2, PSA 96.6, QED 0.35
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: ZKXLYZRRHRYSKC-SNOGGGIRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.4, ALogP 4.45, HBA 4, HBD 2, PSA 79.53, QED 0.46
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccn(Cc2ccc(F)cc2)c1
InChIKey: NHXDRXCFWQTROP-PGODXZJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 315.3, ALogP 2.78, HBA 4, HBD 2, PSA 79.53, QED 0.63
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1
InChIKey: IMCFPGQKZQAKLC-KJMLGPIDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.4, ALogP 4.45, HBA 4, HBD 2, PSA 79.53, QED 0.46
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1
InChIKey: IKUFIINOCOGAOY-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.36, ALogP 4.05, HBA 4, HBD 2, PSA 79.53, QED 0.39
Compound (SMILES): O=C(/C=C(\O)c1nc[nH]n1)c1cccn1Cc1ccc(F)cc1
InChIKey: YWZSBKOZYMDNCK-NVNXTCNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.3, ALogP 2.58, HBA 5, HBD 2, PSA 83.8, QED 0.43
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIKey: YSNZVJJMHLMICX-IGZKKZBOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Escherichia coli M15 using poly(dC)-[3H]poly(rG) hybrid as substrate
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.35, ALogP 3.26, HBA 5, HBD 1, PSA 68.53, QED 0.48
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1
InChIKey: UYKLPKVIJHNFJX-XWCXEMTOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 361.34, ALogP 3.4, HBA 5, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): C1C[C@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@@H]2[C@H]3[C@@H]3CNC[C@@H]3[C@H]4[C@H]12
InChIKey: RXLHZSXVHCXNET-ADKSMTRFSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type Influenza A virus (A/udorn/1972(H3N2)) M2 channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 227.35, ALogP 1.85, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): N=C(N)N1C[C@@H]2[C@H](C1)[C@@H]1[C@@H]3[C@H]4CC[C@H]5[C@@H]3[C@H]2[C@H]2[C@@H]5[C@@H]4[C@@H]12
InChIKey: XDBODLGBYWMBCF-ADKSMTRFSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type Influenza A virus (A/udorn/1972(H3N2)) M2 channel expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 269.39, ALogP 1.45, HBA 1, HBD 2, PSA 53.11, QED 0.52
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: DUXRBKWTYAMJCH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 327.3, ALogP 0.03, HBA 8, HBD 5, PSA 158.91, QED 0.33
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: FLBKQTSHSCEGFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.44, ALogP 0.31, HBA 9, HBD 6, PSA 188.01, QED 0.16
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: LAPSXONRKCNPMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.46, ALogP 0.7, HBA 9, HBD 6, PSA 188.01, QED 0.15
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: FDKBZGYHEWRDAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 454.49, ALogP 1.09, HBA 9, HBD 6, PSA 188.01, QED 0.14
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: UMZXWCBRVCVILS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.52, ALogP 1.48, HBA 9, HBD 6, PSA 188.01, QED 0.13
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: QJGGEUHIPSSJGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 482.55, ALogP 1.87, HBA 9, HBD 6, PSA 188.01, QED 0.12
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: QOFBBEQAYYIXPI-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 583.61, ALogP 0.44, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: AULFSEXBWSICPG-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 597.63, ALogP 0.83, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: NEPQBBVCSCQBPQ-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 611.66, ALogP 1.22, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)Nc4cc(-c5cccs5)ccc4N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: VVOAJONYMVTWBI-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 754.87, ALogP 4.28, HBA 12, HBD 8, PSA 260.2, QED 0.04
Compound (SMILES): CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SYBGWRPTGHOCOH-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.97, ALogP 4.01, HBA 6, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: MECUMEVXEZZBIK-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.03, ALogP 4.79, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: SADWIRKXPDRIEI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 470.98, ALogP 4.15, HBA 6, HBD 1, PSA 66.81, QED 0.56