lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1
InChIKey: JWXAGDZHVUFGEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Cl)n2)cc1
InChIKey: CEQVYAIEPFSKTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cnccn2)cc1
InChIKey: MCXOPVZSCBGJIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.29, ALogP 2.52, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1
InChIKey: ZRPCPXAMNCSNEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 284.36, ALogP 3.69, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KCLASFAYDGGKQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.4, ALogP 3.94, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: CTTLXTMRNUHPKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 327.43, ALogP 4.33, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): CCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: HRGWFHWZYASFAV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 4.72, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KGMOLCYKYDUXAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.48, ALogP 5.11, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3)n2)cc1
InChIKey: KLPIXGQBMWTNER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 4.87, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3F)n2)cc1
InChIKey: WTRAVKRIGLRGGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3cccc(F)c3)n2)cc1
InChIKey: AWGIHERSUKZEIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(F)cc3)n2)cc1
InChIKey: WJIFUHODUHVZLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: PCSFTCUUDKFBPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.7, ALogP 8, HBA 5, HBD 2, PSA 66.91, QED 0.19
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIKey: RIIDMJYSEKXRHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 534.73, ALogP 7.93, HBA 5, HBD 2, PSA 66.91, QED 0.18
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NCTVXQPNIRKWOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 534.73, ALogP 7.68, HBA 5, HBD 2, PSA 66.91, QED 0.18
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCCc1nc2ccccc2s1
InChIKey: ARWRWQZYSRKYIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 486.69, ALogP 6.44, HBA 5, HBD 2, PSA 66.91, QED 0.24
Compound (SMILES): O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCCCCc1nc2ccccc2s1
InChIKey: UTCPGOBWDZEESH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 15 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 514.74, ALogP 7.22, HBA 5, HBD 2, PSA 66.91, QED 0.18
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)N(C)c2ncccc23)CC1
InChIKey: LADAHLLZQWQIQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated planar patch-clamp system
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.5, ALogP 2.83, HBA 6, HBD 0, PSA 75.21, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)Nc2ncccc23)CC1
InChIKey: BOMYBXNCZBOHBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated planar patch-clamp system
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.47, ALogP 2.8, HBA 6, HBD 1, PSA 84, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)Nc2ncccc23)CC1
InChIKey: QENKQKJYIYHKMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated planar patch-clamp system
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.5, ALogP 2.63, HBA 5, HBD 1, PSA 74.77, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)N(C)c2ncccc23)CC1
InChIKey: IMKSIJGBYUNDJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated planar patch-clamp system
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 400.52, ALogP 2.65, HBA 5, HBD 0, PSA 65.98, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)N(CC)c2ncccc23)CC1
InChIKey: YECILIXPPXYQHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated planar patch-clamp system
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.55, ALogP 3.04, HBA 5, HBD 0, PSA 65.98, QED 0.76
Compound (SMILES): CCCN1C(=O)CC2(CCN(CC3CCN(C(=O)OCC)CC3)CC2)c2cccnc21
InChIKey: AATNRUXRJQIOEV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated planar patch-clamp system
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.58, ALogP 3.43, HBA 5, HBD 0, PSA 65.98, QED 0.72
Compound (SMILES): Oc1cc2ccccc2c2ccccc12
InChIKey: DZKIUEHLEXLYKM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Inhibition of TRPM4 (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 194.23, ALogP 3.7, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ZQCVCGYWPNFEAH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.19, ALogP 4.13, HBA 3, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: RHTCGYHBCJAMDN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 418.21, ALogP 4.44, HBA 3, HBD 3, PSA 98.07, QED 0.37
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: MEDBZDOCGVNSLM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.18, ALogP 5.15, HBA 3, HBD 3, PSA 98.07, QED 0.31
Compound (SMILES): O=C(c1ccccc1OC(F)(F)F)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PDZIQZYFJOAVFY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.18, ALogP 5.03, HBA 4, HBD 3, PSA 107.3, QED 0.29
Compound (SMILES): O=C(c1ccccc1Cc1cccs1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: RNHFOWGQTCFQEC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.34, ALogP 5.79, HBA 4, HBD 3, PSA 98.07, QED 0.21
Compound (SMILES): O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: UCTDTGFTTGTERG-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 563.3, ALogP 6.9, HBA 4, HBD 4, PSA 110.1, QED 0.13
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: SIXABWNYRGQGFY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 480.28, ALogP 5.8, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CC(=O)Oc1cccc(C(=O)N(O)CCC(c2ccc(Cl)c(Cl)c2)P(=O)(O)O)c1
InChIKey: FUNSHBDZLXZYFW-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.22, ALogP 4.06, HBA 5, HBD 3, PSA 124.37, QED 0.19
Compound (SMILES): O=C(c1ccccc1Cn1cncn1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: CGKYBZFXVQNZBL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.26, ALogP 3.77, HBA 6, HBD 3, PSA 128.78, QED 0.25
Compound (SMILES): O=C(c1cccc(Cn2cncn2)c1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: YQKYQGUPTJPWBR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 485.26, ALogP 3.77, HBA 6, HBD 3, PSA 128.78, QED 0.25
Compound (SMILES): O=C(c1ccc(Cn2cncn2)cc1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: MTKONNCMIPCZJN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.26, ALogP 3.77, HBA 6, HBD 3, PSA 128.78, QED 0.25
Compound (SMILES): CCC(=O)N(O)CCCP(=O)(O)O
InChIKey: WKIFNQPSYJPTSA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 211.15, ALogP 0.18, HBA 3, HBD 3, PSA 98.07, QED 0.34
Compound (SMILES): O=C(c1ccco1)N(O)CCCP(=O)(O)O
InChIKey: NPCRUYKFLMALTE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 249.16, ALogP 0.68, HBA 4, HBD 3, PSA 111.21, QED 0.4
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIKey: YFPTVJXNOYMELX-NTAHQPDNSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.68, ALogP 4.71, HBA 6, HBD 3, PSA 68.62, QED 0.55
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C3CCCCC3)cs2)cc1
InChIKey: LRTJNSSXHCYTOU-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.6, ALogP 4.29, HBA 6, HBD 3, PSA 68.62, QED 0.63
Compound (SMILES): OCC1CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: XJUWZZHSBDVTOQ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.56, ALogP 5.32, HBA 5, HBD 2, PSA 48.39, QED 0.43
Compound (SMILES): OC[C@@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: RTFDXMCUMYSUSC-DEOSSOPVSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.4
Compound (SMILES): OC[C@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: RTFDXMCUMYSUSC-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.4
Compound (SMILES): COC[C@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: IGRKNTYOIZKCPI-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.62, ALogP 6.36, HBA 5, HBD 1, PSA 37.39, QED 0.34
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2)CC1
InChIKey: ZSTGWKVANQXSPG-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.5, ALogP 4.14, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(-c4cccnc4)cc3)cc2)CC1
InChIKey: JODWAKUMHSELQZ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 386.5, ALogP 4.14, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccncc4)cc3)cc2)CC1
InChIKey: RIFLCDPHPIHWOH-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 386.5, ALogP 4.14, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2)CC1
InChIKey: MSKVHNZMTLZJHI-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 400.53, ALogP 4.53, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)nc2)CC1
InChIKey: LAXDQTSFVDFBFM-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.51, ALogP 3.93, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cn2)CC1
InChIKey: OOMVKCICFUSIFP-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.51, ALogP 3.93, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)c(F)c2)CC1
InChIKey: BCXSTIRGWDAPDC-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.52, ALogP 4.67, HBA 4, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccn4)cc3)cc2F)CC1
InChIKey: LGPADHPVOUDZNG-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.52, ALogP 4.67, HBA 4, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: IIKNYFYCJFRNPU-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.09, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2)CC1
InChIKey: BBSRQPVANJAJLR-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.28, ALogP 3.45, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIKey: HXWKAGNKUZEEQZ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 347.26, ALogP 4.55, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)c1ccccc1
InChIKey: WNCNNFQOCUAMNA-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: RTOMUFLVUUQGRB-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 315.37, ALogP 4.81, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: UBFXTDOIAGNQNI-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.48, ALogP 4.36, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: IQSRELXCMBCXED-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.51, ALogP 4.75, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CC(C)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: MFGUHCMIQYGCHW-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Ovis aries
UniProt: P23907
Assay: Antiprion activity against sheep prion infected in mouse ScN2a-cl3 cells assessed as reduction in PrPSc level after 5 days by ELISA
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 399.54, ALogP 5.14, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NCCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BJMLEMHVKLWLMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.33, ALogP 1.64, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIKey: RWYBOYWYRWWRTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 384.39, ALogP 1.52, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: FVWAUCWUABIFRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.33, ALogP 0.91, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): CN(C(=O)C1C(=O)N(O)C(=O)c2ccccc21)c1ccccc1
InChIKey: XPYLGPWYJKHOGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 310.31, ALogP 1.8, HBA 4, HBD 1, PSA 77.92, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: PBNNBNYYIVAWGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 296.28, ALogP 1.78, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1Cl
InChIKey: OUDUVHZHNJCFBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 360.75, ALogP 2.44, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: STFNWTMRBYIMLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 314.27, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: AQUNLKSSCKKTAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.27, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: KLDKRHZXVJYNGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.31, ALogP 1.46, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1
InChIKey: UYAGVNVLNUFMKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.34, ALogP 1.77, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1
InChIKey: UIRVHLAKFHXRLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 340.34, ALogP 1.47, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)c(OC)c1
InChIKey: VEXNNTLYFREDFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 370.36, ALogP 1.48, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C(NCc1ccc(O)cc1O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: ADWZYGZESODUJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.31, ALogP 0.87, HBA 6, HBD 4, PSA 127.17, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIKey: BYQMIZKANASQRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.36, ALogP 1.48, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NHBTVZLLUNMCDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.31, ALogP 0.87, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NFDPBCCIANHJEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase binding to LEDGF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.3, ALogP 1.6, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): O=C1NC(=O)C(C(=O)NCc2ccc(F)cc2)c2ccccc21
InChIKey: JAMOPDDNNAPQSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.3, ALogP 1.5, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=S1(=O)CC(O)c2ccc(OCc3ccccc3)cc2O1
InChIKey: DVWDORUSQLFFJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 2.02, HBA 5, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1
InChIKey: IRITYKXXNUMCHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)CCc2ccc(OCc3ccccc3)cc2O1
InChIKey: PEEJNSCCZQCMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 2.53, HBA 4, HBD 0, PSA 52.6, QED 0.82
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2O1
InChIKey: LAEKKWABUNOBMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.22, ALogP 0.66, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: QKISOARUVMZJSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 0.29, HBA 6, HBD 0, PSA 86.74, QED 0.72
Compound (SMILES): O=S1(=O)CC(O)c2ccc(O)cc2O1
InChIKey: XHZPEFRRQPBHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.21, ALogP 0.15, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: NMWQQXCJOMCYJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 0.72, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2ccc(O)cc2O1
InChIKey: CAFMYROGFUAKMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: FJVKKCZTNRYTJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: XDDWGQLYYBIFHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 214.24, ALogP 0.96, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: HMLXTHOWRLWCMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.25, ALogP 0.88, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: LDFICSNAQJIMKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.8, ALogP 2.75, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: MZEPASVDHPQJEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.25, ALogP 2.86, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: UCVDYONFYVVGJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.24, ALogP 1.3, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: ADCUURKSMOIEGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.78, ALogP 3.18, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: YYTIYHOTAWNLMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human transmembrane carbonic anhydrase 12 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.23, ALogP 3.29, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CSCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: VPFSCTXNTBOTFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.29, ALogP 4.44, HBA 2, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CCSCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YLCDOWWZEWUKRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 318.31, ALogP 4.83, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CS(=O)(=O)CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: RPURJJSUIZKBOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 336.28, ALogP 3.12, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: ITKQJLPIARUDPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 302.2, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PSMAIUZEWLCYGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 316.23, ALogP 3.64, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN(C)OC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: OFVYRZBLIGHUKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.24, ALogP 3.1, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YROYMUJBXFJCBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 286.2, ALogP 3.67, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: NSTTWNJKAWCIFK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 300.23, ALogP 4.06, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PFPDWJWOZCMTIS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 314.26, ALogP 4.45, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COCC(c1ccc2ccccc2c1)C1CCNCC1.Cl
InChIKey: AQLYDOOFZXWOAC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 269.39, ALogP 3.57, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COCC(c1cccc(Cl)c1)C1CCNCC1.Cl
InChIKey: HJKCBQAEYYPLHW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 253.77, ALogP 3.07, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC(c1ccc(Cl)cc1)C1CCNCC1.Cl
InChIKey: PXYULNPULNZYHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 253.77, ALogP 3.07, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC(c1ccc(F)c(Cl)c1)C1CCNCC1.Cl
InChIKey: DBZNPAHUGJSVMH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 271.76, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-YDALLXLXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-UTONKHPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YYWIEWLZZQPVRT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.19, ALogP 4.1, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.OCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: UMJOPAHCVSNVNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 274.19, ALogP 3.07, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91