lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(Cl)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: YARPRBODHCWFAE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.01, ALogP 3.71, HBA 5, HBD 4, PSA 153.11, QED 0.27
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: BDYPBMLRCYCFPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 561.59, ALogP 3.07, HBA 6, HBD 4, PSA 162.34, QED 0.26
Compound (SMILES): O=c1cc(Cc2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: AERADEZJMNEWMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 284.27, ALogP 2.5, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CCCOc1cccc(N2CCN(CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1
InChIKey: BUECEZVRRWNRCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 442, ALogP 4.62, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCC2
InChIKey: NDZGQQWWTOUSKJ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 284.35, ALogP 3.77, HBA 3, HBD 1, PSA 50.44, QED 0.93
Compound (SMILES): CO[C@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: APEFOHRBRXSDNC-KDRZKQOXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 518.47, ALogP 0.78, HBA 12, HBD 6, PSA 192.44, QED 0.16
Compound (SMILES): CCCN1CC[C@@H]2CCC[C@@H](C(=O)OC)N2C1=O
InChIKey: JEGIWIQNECNPSB-QWRGUYRKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 254.33, ALogP 1.62, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): O=C(OCc1ccccc1)[C@@H]1CCC[C@H]2CCN(Cc3ccccc3)C(=O)N21
InChIKey: SZFSSTWFYBCMDZ-SFTDATJTSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.47, ALogP 3.98, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-XUTJKUGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): CCOc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XUERVGJGYIHFQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.98, ALogP 4.23, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: IPKDKVLEWIJDKE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.5, ALogP 3.09, HBA 6, HBD 0, PSA 79.16, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIKey: MXWVNAOIXKIIJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 276.27, ALogP 3.65, HBA 5, HBD 0, PSA 86.28, QED 0.63
Compound (SMILES): N#Cc1ccc(Sc2cccc(N)c2C#N)cc1
InChIKey: IYASOLYZZFTVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 251.31, ALogP 3.16, HBA 4, HBD 1, PSA 73.6, QED 0.83
Compound (SMILES): CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
InChIKey: URCLAPJDGVZELV-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.53, ALogP 4.16, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIKey: STACCDZCBPVYNB-QFIPXVFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.54, ALogP 5.13, HBA 4, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCCCC4)CC3)c2c1
InChIKey: YZKLJGLONSPZAX-QAQDUYKDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.44, ALogP 4.55, HBA 2, HBD 1, PSA 42.82, QED 0.88
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCC(N4CCCCC4)CC3)c2c1
InChIKey: YHEDKBGNEHMPML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 305.43, ALogP 4.46, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): O=c1c(Cc2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: FFIVSEXPYVNBHF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 60490 nM (pChEMBL 4.21999979019165)
Descriptors: MW 268.27, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(C)(=O)=O)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: LXJXWRSFTUSYRJ-ACBHZAAOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 590.62, ALogP 1.39, HBA 7, HBD 3, PSA 158.82, QED 0.37
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc(S(C)(=O)=O)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: XHNYUQNKDBNUAF-ACBHZAAOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.6, ALogP 2.11, HBA 6, HBD 2, PSA 129.72, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CCC[C@H]2CCN(Cc3ccccc3)C(=O)N21
InChIKey: HBIMUDISYFTTQI-GJZGRUSLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 302.37, ALogP 2.41, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: BKDGYQPSTITVRO-MHJFOBGBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 562.61, ALogP 2.21, HBA 6, HBD 3, PSA 141.75, QED 0.4
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: GRLRXFAGAKMYSQ-XTQSDGFTSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 318.46, ALogP 5.17, HBA 2, HBD 0, PSA 17.29, QED 0.53
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C)C(=O)C(F)(F)F
InChIKey: OEXZXTUGINCGCT-HRTMPFAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 555.62, ALogP 3.41, HBA 5, HBD 2, PSA 112.65, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCC(NCc4ccccc4)CC3)c2c1
InChIKey: BTQYBBSWFRUFTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 327.43, ALogP 4.77, HBA 2, HBD 2, PSA 51.61, QED 0.73
Compound (SMILES): O=c1ccc2ccccc2n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XCPIEAXUFPSQTA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.91, ALogP 3.87, HBA 4, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccccc2)c2c(OC)cccc12
InChIKey: CMOFZFSDPKODJD-DARPEHSRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.49, ALogP 5.18, HBA 3, HBD 0, PSA 26.52, QED 0.52
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(C#N)c2)CC1
InChIKey: BGYSMVGQMKQBKL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.51, ALogP 3.06, HBA 5, HBD 0, PSA 59.81, QED 0.74
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: OUTLLBZGJYDUQE-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory potency against Monoamine oxidase A
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): O=C(O)c1ccc(CNc2ccc3c(COc4ccc(Br)cc4)cccc3c2)cc1
InChIKey: BBZJDFRWBQBJML-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory concentration against HCMV protease.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.34, ALogP 6.49, HBA 3, HBD 2, PSA 58.56, QED 0.33
Compound (SMILES): N#Cc1ccc([S+]([O-])c2cccc(N)c2C#N)cc1
InChIKey: IJIBSFGQKDYTDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 267.31, ALogP 2.18, HBA 4, HBD 1, PSA 96.66, QED 0.67
Compound (SMILES): N#Cc1cccc([S+]([O-])c2cccc(N)c2C#N)c1
InChIKey: KGCDEXMENPBJBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 267.31, ALogP 2.18, HBA 4, HBD 1, PSA 96.66, QED 0.67
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc12
InChIKey: CUANNXXZFGNFRJ-YYADALCUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 421.8, ALogP 7.13, HBA 2, HBD 0, PSA 17.29, QED 0.36
Compound (SMILES): Cc1c(F)c(NC2CCCCC2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: CRLDQPGUVSIDBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.41, ALogP 4.49, HBA 4, HBD 3, PSA 84.02, QED 0.54
Compound (SMILES): CCCOCCNc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: RKXWESJUZGMHJQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.4, ALogP 3.58, HBA 5, HBD 3, PSA 93.25, QED 0.36
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O/C=C/C(=O)N(C)Cc1ccccc1
InChIKey: OOAPYTVSZDQVBP-JKZZLZBNSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibitory concentration was evaluated for Irreversible Inhibition of Schistosoma mansoni Legumain
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 582.61, ALogP 0.93, HBA 8, HBD 4, PSA 189.47, QED 0.16
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2cc(C(F)(F)F)ccc12
InChIKey: YWVUUEOZBQBGFT-NHFJDJAPSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.88, ALogP 6.45, HBA 2, HBD 0, PSA 17.29, QED 0.42
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc12
InChIKey: ZOQHKIPOOCRHPY-NHFJDJAPSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.88, ALogP 6.45, HBA 2, HBD 0, PSA 17.29, QED 0.42
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: CJCYDPWIDBVYTE-DARPEHSRSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 368.91, ALogP 5.44, HBA 3, HBD 0, PSA 26.52, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: RXPUBDXFISMVEU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.48, ALogP 4.55, HBA 7, HBD 1, PSA 96.22, QED 0.42
Compound (SMILES): CSc1ccc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: VSPDMNZQRRTGKJ-ACBHZAAOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 515.6, ALogP 3.43, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): COc1cccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)c1
InChIKey: IAVXVWUUKMTQNT-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.52, ALogP 3.78, HBA 4, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](NCc4ccccc4)CC3)c2c1
InChIKey: CHWIMFANHDVISE-SAABIXHNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.43, ALogP 5.12, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](NCc4ccccc4)CC3)c2c1
InChIKey: DERACDLDOCQASG-WGSAOQKQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.45, ALogP 4.86, HBA 2, HBD 2, PSA 51.61, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1
InChIKey: KLAWNELUVVBFGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.35, ALogP 3.97, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](NCc4ccccc4)CC3)c2c1
InChIKey: CHWIMFANHDVISE-MAEOIBBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.43, ALogP 5.12, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCC(NCCc4ccccc4)CC3)c2c1
InChIKey: SXOIMVLWRLQDBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 341.46, ALogP 4.81, HBA 2, HBD 2, PSA 51.61, QED 0.7
Compound (SMILES): O=C1CCc2c(Cl)cccc2N1CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIKey: BKAFXWBJWBYVIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.92, ALogP 3.74, HBA 5, HBD 0, PSA 69.93, QED 0.52
Compound (SMILES): C1CCC(C23CC4CC(CC(C4)C2)C3)NC1
InChIKey: CGRWFWOAXCFBRF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 219.37, ALogP 3.34, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: AFIJWQFQSLIFMC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.43, ALogP 4.15, HBA 6, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(OC)cc1OC)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: OBDYUWQKVMPPJI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.52, ALogP 4.84, HBA 7, HBD 1, PSA 96.22, QED 0.36
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1
InChIKey: RWHXHSNRSAWEGY-QGOAFFKASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for binding affinity to Angiotensin II receptor, type 1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.51, ALogP 5.05, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NC[C@@H]2CCCN2c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1
InChIKey: IQVVEDLLOSLEGY-UXNRMSELSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro binding affinity against Bradykinin receptor B2
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 563.7, ALogP 5.89, HBA 6, HBD 2, PSA 96.45, QED 0.25
Compound (SMILES): c1ccc(CN[C@H]2CC[C@H](c3c[nH]c4ccccc43)CC2)cc1
InChIKey: CVIYUDXPBSTXOK-IYARVYRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 304.44, ALogP 4.98, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: DHXXXXWXJHXVDH-ACBHZAAOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.59, ALogP 2.26, HBA 6, HBD 2, PSA 121.88, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](NCc4ccccc4)CC3)c2c1
InChIKey: DERACDLDOCQASG-KDURUIRLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 329.45, ALogP 4.86, HBA 2, HBD 2, PSA 51.61, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)Nc1ccc(C(=O)O)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: JTBUXKMHYWYVHK-ABHNRTSZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 528.53, ALogP 2.79, HBA 5, HBD 4, PSA 144.91, QED 0.39
Compound (SMILES): N#Cc1ccccc1[S+]([O-])c1cccc(N)c1C#N
InChIKey: SAAMTBNDGHUYAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 267.31, ALogP 2.18, HBA 4, HBD 1, PSA 96.66, QED 0.67
Compound (SMILES): CCCCCC/N=c1\ccn(Cc2ccc(Cl)cc2)c2cc(Cl)ccc12
InChIKey: NUVAESYZKBWWIC-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.35, ALogP 6.48, HBA 2, HBD 0, PSA 17.29, QED 0.41
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)c(C(C)C)c1
InChIKey: UNNHXYNSQDWXBL-WNMGUVTHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 631.8, ALogP 5.62, HBA 5, HBD 2, PSA 112.65, QED 0.31
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Br)c2)CC1
InChIKey: ZLFSJZQRBZJERP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 458.4, ALogP 3.95, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)c1F
InChIKey: FVQANJGIHHWEOI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.48, ALogP 3.8, HBA 7, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCC[C@H]2CO)c1F
InChIKey: UEFJGRKEWUEXHA-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.38, ALogP 2.71, HBA 5, HBD 3, PSA 95.46, QED 0.56
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1ccccc1Br
InChIKey: WBNCALTXWWEQQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.2, ALogP 2.74, HBA 4, HBD 1, PSA 83.95, QED 0.85
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1cc(OC)ccc1OC
InChIKey: ISVPBNDGLYUPNV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 489.52, ALogP 4.84, HBA 7, HBD 1, PSA 96.22, QED 0.36
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): O=C(O)CCCCCCNS(=O)(=O)c1ccccc1
InChIKey: VYASIDRVJHKUNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.36, ALogP 2, HBA 3, HBD 2, PSA 83.47, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: HBBBENORIXSUJV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.47, ALogP 4.85, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](NCCc4ccccc4)CC3)c2c1
InChIKey: GMOSPGFRDPBEEZ-MXVIHJGJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.47, ALogP 4.9, HBA 2, HBD 2, PSA 51.61, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(Cl)ccc3o2)cc1
InChIKey: YJKSRWNNPFNRAH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in tail current amplitude by whole cell patch clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 286.71, ALogP 4.12, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: JFQJERYZFGMYNP-MHJFOBGBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.57, ALogP 2.77, HBA 5, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: UOERQKZGBMBIMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 413.95, ALogP 3.84, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
InChIKey: FHIDNBAQOFJWCA-UAKXSSHOSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.19, ALogP -2.71, HBA 7, HBD 4, PSA 124.78, QED 0.46
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1cccc(Br)c1
InChIKey: YZHGYTBCSXZBDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.2, ALogP 2.74, HBA 4, HBD 1, PSA 83.95, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: WKZCGSBCECDYOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.95, ALogP 3.84, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): CC(=O)c1ccc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XLGSDHUTYCHZPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.49, ALogP 3.92, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: CVWBFIINJBGFEV-BMZGCPDJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 518.47, ALogP 0.78, HBA 12, HBD 6, PSA 192.44, QED 0.16
Compound (SMILES): CO[C@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O
InChIKey: AAAOOWKRAKCLLN-OSXNDPRKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 518.47, ALogP 0.78, HBA 12, HBD 6, PSA 192.44, QED 0.16
Compound (SMILES): COc1ccc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VNRSKNABMKCTMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.48, ALogP 3.73, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): N#Cc1c(N)cccc1Sc1cccc(N)c1
InChIKey: KFIZNSVYQUOVEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 241.32, ALogP 2.87, HBA 4, HBD 2, PSA 75.83, QED 0.79
Compound (SMILES): N#Cc1c(N)cccc1[S+]([O-])c1ccccc1Br
InChIKey: BGKZVMNDCKQCSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 321.2, ALogP 3.07, HBA 3, HBD 1, PSA 72.87, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NC(C)(C)C(=O)c2cc(C)cc(C)c2)c1C
InChIKey: AFSVPYPCRAVDNX-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK293 cell-line
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 4.01, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc(OC)cc1
InChIKey: MJTVNBOCAMLCRC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Functional antagonism against ETA receptor in rat aortic rings expressed as pA2 value
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.47, ALogP 5.19, HBA 6, HBD 1, PSA 79.15, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: LGJCKKNEQVZBBQ-ABHNRTSZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 550.56, ALogP 2.16, HBA 7, HBD 2, PSA 155.79, QED 0.33
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)O)C(C)CC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: PKLOTZYRQCNNNX-IBQGQNJCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 654.72, ALogP 2.65, HBA 7, HBD 6, PSA 219.51, QED 0.11
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NC3c4c(O)c(C)cc(C)c4CC3(C)C)CC2)c1
InChIKey: LYAUICDWKQJAGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.58, ALogP 3.58, HBA 5, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: XQVMVHSBHVLNBX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.5, ALogP 4.83, HBA 6, HBD 1, PSA 86.99, QED 0.41
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@H](C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: UCLPVAZOHLFRPO-OAAAQFAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 529.56, ALogP 2.72, HBA 6, HBD 2, PSA 114.04, QED 0.48
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccccc1
InChIKey: XWAFYFQOGKPZHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.48, ALogP 4.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc[n+]([O-])cc1
InChIKey: WUVIXBSUJPFCEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 339.44, ALogP 2.35, HBA 3, HBD 1, PSA 59.28, QED 0.65
Compound (SMILES): O=Cc1ccc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RFIGHRHRDRSKGU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.46, ALogP 3.53, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: DYJBCVKMYPRGRR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes by [3H]citalopram displacement.
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): COC(=O)c1cc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc(C(=O)OC)c1
InChIKey: JBXCJOZBGWPCRK-MHJFOBGBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.58, ALogP 2.28, HBA 8, HBD 2, PSA 148.18, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)cc1
InChIKey: LBDAYFJGNYYDOE-CUQXCZGHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 567.61, ALogP 3.28, HBA 6, HBD 2, PSA 121.88, QED 0.31
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: GLNGPQZIKMZVPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.45, ALogP 3.63, HBA 4, HBD 1, PSA 75.48, QED 0.6
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: YUCRXZFMMQHUSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 337.2, ALogP 2.74, HBA 4, HBD 1, PSA 83.95, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: NWOPANLPHQEQON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 4.03, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCC1
InChIKey: JLBSDRYRTCTTLX-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.48, ALogP 3.87, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)CCCCCCCC2
InChIKey: AMQQAQXRRHSJHR-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 352.47, ALogP 5.33, HBA 3, HBD 1, PSA 50.44, QED 0.81
Compound (SMILES): COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2c(OC)c(OC)ccc21
InChIKey: QVSJREVIYZIYAS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 489.48, ALogP 4.17, HBA 8, HBD 1, PSA 105.45, QED 0.41
Compound (SMILES): COc1ccccc1Cn1c(=O)c(CC(=O)O)c(-c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: AKHRQANJSKGZGG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.45, ALogP 4.08, HBA 6, HBD 1, PSA 86.99, QED 0.48
Compound (SMILES): CCCCC/N=c1\ccn(-c2ccc3ccccc3c2)c2cc(Cl)ccc12
InChIKey: JPBDDULRFYNDQM-WNAAXNPUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 374.92, ALogP 6.53, HBA 2, HBD 0, PSA 17.29, QED 0.35
Compound (SMILES): CCCCC/N=c1\ccn(-c2cccc3ccccc23)c2cc(Cl)ccc12
InChIKey: BNTYFWBWPRBKJF-XTCLZLMSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.92, ALogP 6.53, HBA 2, HBD 0, PSA 17.29, QED 0.35
Compound (SMILES): CCCCC/N=c1\ccn(C2CCc3ccccc32)c2cc(Cl)ccc12
InChIKey: LJICSCKXMUQXCM-NJNXFGOHSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.92, ALogP 5.92, HBA 2, HBD 0, PSA 17.29, QED 0.5
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)c1ccccc1)CCCCCC2
InChIKey: CBSGETPIAPUNRD-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.45, ALogP 5.18, HBA 3, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): CC(C)CC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: VLJOZQWJEGNYAL-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.46, ALogP 5.18, HBA 3, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): CCCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIKey: CNSKLJKHQGIUGM-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.46, ALogP 5.33, HBA 3, HBD 1, PSA 50.44, QED 0.8
Compound (SMILES): COc1cccc2c1CCC(=O)N2CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: PMGNBVHFJBEVKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.95, ALogP 3.84, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: IHOHLVAWAOKHJX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.4, ALogP 4.14, HBA 5, HBD 1, PSA 77.76, QED 0.56
Compound (SMILES): COc1cccc(Cn2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)c1
InChIKey: SOXZAICJOLHKHU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.43, ALogP 4.15, HBA 6, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): Oc1ccc2c3c1O[C@H]1Cc4c([nH]c5ccccc45)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HQLZRENSDIGHBJ-YDOBTQPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta-opioid receptor in mouse vas deferens in the presence of DADLE
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.51, ALogP 4.25, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
InChIKey: YIWSWQUATDBTQO-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.44, ALogP 3.34, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=c1c2c(oc(O)c1C(C1CC1)C1CC1)CCCCCC2
InChIKey: AEXTVUWEZRPENF-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV protease
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.39, ALogP 3.91, HBA 3, HBD 1, PSA 50.44, QED 0.92
Compound (SMILES): O=C(Oc1ccc2c(c1)CCC(=O)N2CCCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: XQBZNOVMFFCKGQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity for sigma receptor was evaluated by the inhibitory effect on [3H]DTG to rat whole brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 4.4, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)c(=O)n2Cc1ccccc1OC
InChIKey: ITGNQPBOEOUOFL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membranes(ETA)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 457.48, ALogP 4.71, HBA 6, HBD 1, PSA 86.99, QED 0.45
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: GXEXXWUWEPRBMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against mouse brain Acetylcholinesterase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 340.44, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Nc1ncnc2cc3c(cc12)ncn3C1COC(COP(=O)([O-])[O-])C1.[Na+].[Na+]
InChIKey: LUHJSURVNJXHQK-UHFFFAOYSA-L
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV integrase in the strand transfer step
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 365.29, ALogP 1, HBA 8, HBD 3, PSA 145.61, QED 0.58