lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(C#CCOc2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: BDSUXOVMTRRHAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.34, ALogP 2.4, HBA 7, HBD 1, PSA 91.47, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: HLFPSEKSWJSPOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.9, ALogP 4.24, HBA 4, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc2oc(N3CCN(c4ncccc4Cl)CC3)nc2c1
InChIKey: QJIIZBBJVNIJTP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 4.5, HBA 5, HBD 0, PSA 45.4, QED 0.66
Compound (SMILES): Nc1nc(C#CCOc2cccnc2)cn2nc(-c3ccco3)nc12
InChIKey: BNOICFNZOZUVII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.32, ALogP 1.79, HBA 8, HBD 1, PSA 104.36, QED 0.57
Compound (SMILES): CC(C)CCC(C)(O)C#Cc1cn2nc(-c3ccco3)nc2c(N)n1
InChIKey: SFXTYRQQTWSQQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.4, ALogP 2.51, HBA 7, HBD 2, PSA 102.47, QED 0.71
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)CC3)[nH]c2cc1C
InChIKey: WFLDAKPAQAXJKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 341.85, ALogP 3.55, HBA 4, HBD 1, PSA 48.05, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: JTGCLICKOFIMIH-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.91, ALogP 4.89, HBA 5, HBD 0, PSA 45.4, QED 0.63
Compound (SMILES): Oc1ccc2c(c1)CO[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: DTGDVCGLMWPOPE-KAYWLYCHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 415.53, ALogP 5.27, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ncccc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2[nH]1
InChIKey: ABWOTHSYSVRTCD-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 3608 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.93, ALogP 4.62, HBA 4, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): CC(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)OC(C)(C)C
InChIKey: PIEILBGQUBBMFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 325.37, ALogP 2.52, HBA 7, HBD 1, PSA 91.47, QED 0.73
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)C[C@H]3C)[nH]c2cc1C
InChIKey: RYPYYHQRNAEOIS-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 3.94, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)CS[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: KNKMMFVVMHOSMW-KAYWLYCHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 431.6, ALogP 5.99, HBA 4, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): Oc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: ANUYUHYVAXDKID-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.3, ALogP 3.74, HBA 5, HBD 1, PSA 71.79, QED 0.6
Compound (SMILES): Nc1nc(C#CC2(N)CCCCC2)cn2nc(-c3ccco3)nc12
InChIKey: IJNKMZAOCAUMML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 322.37, ALogP 1.98, HBA 7, HBD 2, PSA 108.26, QED 0.66
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)C[C@@H]3C)[nH]c2cc1C
InChIKey: RYPYYHQRNAEOIS-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.87, ALogP 3.94, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): Nc1nc(C#CC(O)C2(O)CCCCC2)cn2nc(-c3ccco3)nc12
InChIKey: HWTLBQFTHWHFDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.38, ALogP 1.37, HBA 8, HBD 3, PSA 122.7, QED 0.59
Compound (SMILES): Nc1nc(C#CCC2CCCCC2)cn2nc(-c3ccco3)nc12
InChIKey: BNOJPYWGZKJFRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.38, ALogP 3.29, HBA 6, HBD 1, PSA 82.24, QED 0.73
Compound (SMILES): Cc1cc2nc(N3CCN(c4ncccc4Cl)CC3)n(C)c2cc1C
InChIKey: ILYNBGMJYLBCDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity in pH 5.5-induced FLIPR assays in HEK293 cells expressing human TRPV1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.87, ALogP 3.57, HBA 5, HBD 0, PSA 37.19, QED 0.7
Compound (SMILES): CC(COc1ccc2c(c1)NC(=O)CO2)NCC(O)COc1cccc2[nH]ccc12
InChIKey: WRLALEDDWSKGGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Negative logarithm causing 50% receptor occupancy against serotonin transporter
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.46, ALogP 2.3, HBA 6, HBD 4, PSA 104.84, QED 0.43
Compound (SMILES): C[C@@H](O)CCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ULRIEZQFFAOBAD-LLVKDONJSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.31, ALogP 4, HBA 7, HBD 3, PSA 96.09, QED 0.49
Compound (SMILES): CC(=O)O[C@H](C)CCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: DTVTYYCEPYWSHN-GFCCVEGCSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.34, ALogP 4.57, HBA 8, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JSSBJZNAQLSMID-CZNDPXEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 642.27, ALogP 4.82, HBA 6, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): O=C1COc2ccc(CC3CCN(CCOc4cccc5ncccc45)CC3)cc2N1
InChIKey: JESLIPCZKNHJMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.51, ALogP 3.9, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)Cc1ccncc1
InChIKey: IRZFDSHKKISFHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.38, ALogP 1.71, HBA 8, HBD 2, PSA 115.36, QED 0.53
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5ccccc45)CC3)cc2N1
InChIKey: HCAWSBHLTGNXKL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 418.49, ALogP 4.09, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CCOC(=O)CCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: RADAFPBWNKQHEY-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.29, ALogP 3.79, HBA 8, HBD 2, PSA 102.16, QED 0.53
Compound (SMILES): O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
InChIKey: YORRFXCSZXGULE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.43, ALogP 2.94, HBA 5, HBD 3, PSA 84.61, QED 0.5
Compound (SMILES): CC(C)C(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: OTPAIJFBKDHHDU-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.37, ALogP 4.82, HBA 8, HBD 2, PSA 102.16, QED 0.33
Compound (SMILES): OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ACKDITWJZRHUBF-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.28, ALogP 3.61, HBA 7, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.54, ALogP 4.21, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccncc1
InChIKey: GRVOEPUJKPFUKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 346.35, ALogP 1.62, HBA 8, HBD 2, PSA 115.36, QED 0.53
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc([N+]2=CC=NC2)cc1
InChIKey: CZFAQFWFGNBLAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.43, ALogP 1.98, HBA 8, HBD 2, PSA 117.84, QED 0.39
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5ncccc45)CC3)cc2N1
InChIKey: JRTSFKNQYRTZER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): CC(C)C(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)C(C)C
InChIKey: ZEJVIIQJNKJHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 339.4, ALogP 2.36, HBA 7, HBD 2, PSA 102.47, QED 0.71
Compound (SMILES): CCC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)CC
InChIKey: GPMDYEMFMHPUCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 311.35, ALogP 1.87, HBA 7, HBD 2, PSA 102.47, QED 0.72
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1csc2ccccc12
InChIKey: XVKNSTAQDGYKDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 401.45, ALogP 3.44, HBA 8, HBD 2, PSA 102.47, QED 0.44
Compound (SMILES): OCCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: GBZIONLRKWBBJI-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.25, ALogP 2.46, HBA 8, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): Nc1nc(C#CC(O)c2csc3ccccc23)cn2nc(-c3ccco3)nc12
InChIKey: JQHMGMXEOHYYOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 387.42, ALogP 3.27, HBA 8, HBD 2, PSA 102.47, QED 0.45
Compound (SMILES): O=C(O)CCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: ZJLYMFQTKOGRKN-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.23, ALogP 3.32, HBA 7, HBD 3, PSA 113.16, QED 0.56
Compound (SMILES): O=C1COc2ccc(OCC3CCN(CCOc4cccc5ncccc45)C3)cc2N1
InChIKey: YYHMHYNXVHTUCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.48, ALogP 3.35, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): COCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: SUWHTTRUPAXQDL-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 410.31, ALogP 4.27, HBA 7, HBD 2, PSA 85.09, QED 0.51
Compound (SMILES): Nc1nc(C#CCO)cn2nc(-c3ccco3)nc12
InChIKey: RSUZKLWKRQKZQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 255.24, ALogP 0.31, HBA 7, HBD 2, PSA 102.47, QED 0.61
Compound (SMILES): O=C(O)CCCn1cnc2c(O)nc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: MNHBIUCZFHMPGK-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.23, ALogP 3.32, HBA 7, HBD 3, PSA 113.16, QED 0.56
Compound (SMILES): CC(=O)OCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: JCUXVGVPNZXYOG-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.29, ALogP 3.79, HBA 8, HBD 2, PSA 102.16, QED 0.42
Compound (SMILES): CSCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: TXLFSFLKQOGDBV-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.37, ALogP 4.98, HBA 7, HBD 2, PSA 75.86, QED 0.47
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccccc1
InChIKey: MUBQTNOOAXJJSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 345.36, ALogP 2.23, HBA 7, HBD 2, PSA 102.47, QED 0.54
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc(O)cc1
InChIKey: QOWHZXHELQMBCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 361.36, ALogP 1.93, HBA 8, HBD 3, PSA 122.7, QED 0.47
Compound (SMILES): O=C1COc2ccc(OCC3CCCN(CCOc4cccc5ncccc45)C3)cc2N1
InChIKey: GSVHGSRBVFHNTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.51, ALogP 3.74, HBA 6, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): Oc1cc(NCc2ccc(Cl)c(CCl)c2)nc(O)n1
InChIKey: WPGHQEGYMBWQQA-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.14, ALogP 2.89, HBA 5, HBD 3, PSA 78.27, QED 0.76
Compound (SMILES): C[S+]([O-])CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: UQFXLZOZOJMMLE-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 442.37, ALogP 4, HBA 7, HBD 2, PSA 98.92, QED 0.38
Compound (SMILES): Oc1nc(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12
InChIKey: HVUNHTWEGZXFIG-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 451.36, ALogP 3.56, HBA 8, HBD 2, PSA 88.33, QED 0.51
Compound (SMILES): CC(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: DRTFCWGXCOANMR-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.32, ALogP 4.18, HBA 8, HBD 2, PSA 102.16, QED 0.38
Compound (SMILES): CS(=O)(=O)CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: XQUUDEXSIANQJQ-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.37, ALogP 3.67, HBA 8, HBD 2, PSA 110, QED 0.47
Compound (SMILES): CC1(C)OC2C=CC=CC2=C1OCCN1CCC(Oc2ccc3c(c2)NC(=O)CO3)CC1
InChIKey: OFEQFEGZCSDDNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.52, ALogP 3.43, HBA 6, HBD 1, PSA 69.26, QED 0.73
Compound (SMILES): Nc1nc(C#CC(O)c2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: XXJQIXOJIYQSOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.34, ALogP 2.05, HBA 7, HBD 2, PSA 102.47, QED 0.55
Compound (SMILES): Nc1nc(C#CC(O)C2(O)CCCC2)cn2nc(-c3ccco3)nc12
InChIKey: XKDDLJQOABMYGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.36, ALogP 0.98, HBA 8, HBD 3, PSA 122.7, QED 0.59
Compound (SMILES): O=C1COc2ccc(CN3CCN(CCOc4cccc5ncccc45)CC3)cc2N1
InChIKey: IHTZUVIXLUJIBZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 418.5, ALogP 2.76, HBA 6, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): Nc1nc(C#CC(O)(c2ccccc2)C(F)(F)F)cn2nc(-c3ccco3)nc12
InChIKey: LXMJVAXBNDITNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards Adenosine A1 receptor of rat cerebral cortex using [3H]-DPCPX as radioligand
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.33, ALogP 2.77, HBA 7, HBD 2, PSA 102.47, QED 0.5
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(C)c3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: UIODHSBHBXTRBO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.44, ALogP 1.88, HBA 7, HBD 2, PSA 116.95, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RLDSXGKXSYXTOQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.46, ALogP 2.23, HBA 9, HBD 2, PSA 142.98, QED 0.28
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(N)=O)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: HMJIPPQTLJLPNE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.44, ALogP 0.67, HBA 8, HBD 3, PSA 160.04, QED 0.29
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cc[nH]n4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: SLUQTAQKAIYNRS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.48, ALogP 1.97, HBA 8, HBD 3, PSA 145.63, QED 0.25
Compound (SMILES): C=CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: XGWZYQWSQQWRDR-ZYVVXELTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 619.58, ALogP 4.72, HBA 6, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)NC2=O
InChIKey: RDOYVWRCQYHNHO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 212.21, ALogP 1.43, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccnc2)o1
InChIKey: KAZZIMTWPWCVEJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccncc2)o1
InChIKey: JTIUJBFECDGVGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=C(CCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: OZMRFZJASWJRSM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.38, ALogP 4.12, HBA 5, HBD 0, PSA 68.88, QED 0.46
Compound (SMILES): NC(CS)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JSCKSAAAUCSGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 362.5, ALogP -0.88, HBA 6, HBD 5, PSA 127.31, QED 0.33
Compound (SMILES): NN(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RAMAEQCZMDZXHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.38, ALogP 1.61, HBA 5, HBD 4, PSA 113.48, QED 0.15
Compound (SMILES): NC(N)=NCCCC(N)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JWNROMXOJKZLFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 415.55, ALogP -1.75, HBA 6, HBD 6, PSA 191.71, QED 0.12
Compound (SMILES): CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIKey: IIMZFSAVKIVVHG-DAANFHMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIKey: JVKZLEZXLNTXPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 481.06, ALogP 6.74, HBA 2, HBD 2, PSA 61.96, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: VPIUVBLEDIDJQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against rabbit reticulocyte 15-lipoxygenase with substrate arachidonic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 3, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2ccc(C(=O)O)cc2)cc1
InChIKey: FQKKIYOHCHXEOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.48, ALogP 1.48, HBA 5, HBD 5, PSA 133.88, QED 0.21
Compound (SMILES): NC(Cc1ccccc1)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: YPMOIUPHRIEZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 406.53, ALogP 0.44, HBA 5, HBD 4, PSA 127.31, QED 0.49
Compound (SMILES): NC(=O)CC(N)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JWIZNJQOBRITIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 373.46, ALogP -1.93, HBA 6, HBD 5, PSA 170.4, QED 0.35
Compound (SMILES): NCCCN1CCN(CCCN/N=C(\S)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: GMADAIONXCOQMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.67, ALogP -0.39, HBA 7, HBD 5, PSA 129.08, QED 0.1
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Cl)c(Cl)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21
InChIKey: YQQYXWVMTOUJTM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 617.6, ALogP 4.56, HBA 8, HBD 0, PSA 85.37, QED 0.3
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: OMNXIFNMZCZTDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 474.54, ALogP 3.71, HBA 5, HBD 4, PSA 130.22, QED 0.16
Compound (SMILES): N#Cc1ccccc1N1CCN(CC(Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)OC(N)=O)CC1
InChIKey: OPNPKOZGYIOUCH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.51, ALogP 2.75, HBA 8, HBD 2, PSA 146.74, QED 0.37
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZZGVWUSRXVYCSC-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 365.52, ALogP 5, HBA 4, HBD 0, PSA 30.29, QED 0.62
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(OC(C)(C)C)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZYAKTISGGAZUDF-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.62, ALogP 6.33, HBA 5, HBD 0, PSA 39.52, QED 0.31
Compound (SMILES): CC(C(c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C
InChIKey: LUDUPPNOCMHNSY-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: SNSYASMKLBWRLR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: DMLUZARQJJUBAJ-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.52, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.43
Compound (SMILES): COC(=O)COc1ccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)cc1
InChIKey: VXPLIKXVYZZBFD-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.57, ALogP 4.71, HBA 7, HBD 0, PSA 65.82, QED 0.31
Compound (SMILES): CC(C(c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Selectivity towards cytochrome P450 3A4 enzyme activity
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): COC(=O)c1cccc(COc2ccc3cc(C(C(C)N(C)C)n4ccnc4)ccc3c2)c1
InChIKey: FHATZVOKYMKNGI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.55, ALogP 4.94, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc2ccccc2c1
InChIKey: KIVKVDKAEVGINM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.57, ALogP 4.49, HBA 3, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CC(C(c1ccc2cc(OCc3ccc(C#N)cc3)ccc2c1)n1ccnc1)N(C)C
InChIKey: MUCJLTBRRVGZER-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Potency towards cytochrome P 450 26 enzyme activity
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 410.52, ALogP 5.03, HBA 5, HBD 0, PSA 54.08, QED 0.43
Compound (SMILES): O=C(O)Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: HXBMBEUWOITCSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibitory activity for binding of PGD-2 to hTP in hCRTH-2 binding assay using HEK293 cell membranes
Measurement: Ki  21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 402.45, ALogP 3.54, HBA 4, HBD 2, PSA 88.4, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCS(=O)(=O)CCC2C(=O)NO)cc1
InChIKey: JKWHUKMFJPDCMY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.48, ALogP -0.23, HBA 7, HBD 2, PSA 130.08, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN3CCCC3)c1)C2
InChIKey: NUMFIFAWUVMOKJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: In vitro inhibitory concentration against butyrylcholinesterase was determined using rat serum homogenate
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2
InChIKey: BZSMXDRJPDFXQG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory activity for binding of PGD-2 in hTP binding assay using HEK293 cell membranes
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.47, ALogP 3.93, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1cccc(CN3CCCCC3)c1)C2
InChIKey: ABFVBWQMBVYWMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 266.41 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.47, ALogP 3.88, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccccc1
InChIKey: XYWFJCQYELUANV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.49, ALogP 3.01, HBA 7, HBD 3, PSA 112.79, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCNCC2C(=O)NO)cc1
InChIKey: LFDHAXXLFUSQRL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.43, ALogP -0.05, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CCC2C(=O)NO)cc1
InChIKey: CCGWFLCBYDXLBZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.54, ALogP 1.5, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSCCC2C(=O)NO)cc1
InChIKey: KRUUUOUZTDKUCF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.48, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)CNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: RLRYNTUSJNHWRS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 412.47, ALogP 2.47, HBA 7, HBD 3, PSA 112.79, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CN3CCCC3)cc1)C2
InChIKey: NHKALDYCLFCPIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: SMRKDKVRUIEVHG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.54, ALogP 1.5, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CCCCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: MCLUPHLCWVFERX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: EC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.47, ALogP 2.61, HBA 7, HBD 3, PSA 112.79, QED 0.56
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC)CCC2C(=O)NO)cc1
InChIKey: ROWNCZWVCCMTQI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.49, ALogP 0.6, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)C)CCC2C(=O)NO)cc1
InChIKey: DOFYUNJDVUXVMB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.52, ALogP 0.84, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: VMMAOHBHWSKMLW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.46, ALogP 0.21, HBA 6, HBD 2, PSA 116.25, QED 0.41
Compound (SMILES): O=C(O)CN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C2CCCCCC21
InChIKey: HNROBLLXPPBPNO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory activity for binding of PGD-2 in hTP binding assay using HEK293 cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.49, ALogP 3.95, HBA 4, HBD 2, PSA 86.71, QED 0.77
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: LKFNHCFYLDRUTH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.6, ALogP 0.71, HBA 8, HBD 3, PSA 154.58, QED 0.27
Compound (SMILES): CC1CCc2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2CC(=O)O)C1
InChIKey: PTWZVTYHJNTFCV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory activity for binding of PGD-2 in hTP binding assay using HEK293 cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.47, ALogP 3.79, HBA 4, HBD 2, PSA 88.4, QED 0.66
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COC)CCC2C(=O)NO)cc1
InChIKey: VAMKUUUJVOOTKN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.49, ALogP -0.17, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: BLVHWPCGFOTRGU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.55, ALogP 1.86, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: LDXDSHIEDAPSSA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of beta-arrestin translocation at human chemoattractant receptor-homologous molecule expressed on TH2 cells in BRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.47, ALogP 3.09, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1
InChIKey: MCUUTMPQGFSADF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.48, ALogP -0.86, HBA 7, HBD 3, PSA 142.27, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CCC2C(=O)NO)cc1
InChIKey: CLTINYAXRIROMY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha converting enzyme at 1 uM
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 457.55, ALogP 1.86, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21
InChIKey: NMYATMUOZVNKST-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.47, ALogP 2.71, HBA 7, HBD 2, PSA 113.65, QED 0.68
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=C(O)Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CC(c1ccccc1)CC2
InChIKey: JVCSHQZQQLERFB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory activity for binding of PGD-2 in hTP binding assay using HEK293 cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.55, ALogP 4.94, HBA 4, HBD 2, PSA 88.4, QED 0.41
Compound (SMILES): O=P(O)(O)c1ccccc1
InChIKey: QLZHNIAADXEJJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity towards recombinant human mitochondrial carbonic anhydrase V
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 158.09, ALogP 0.49, HBA 1, HBD 2, PSA 57.53, QED 0.58