lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(C#CC(O)c2csc3ccccc23)cn2nc(-c3ccco3)nc12
InChIKey: JQHMGMXEOHYYOA-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 = 260 nM (pChEMBL 6.579999923706055)
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 PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 419.48, ALogP 3.35, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): CCOC(=O)CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: QPTNJIFTPKFYBX-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 632.21, ALogP 3.43, HBA 7, HBD 2, PSA 94.22, QED 0.31
Compound (SMILES): CN(C)CCN(Cc1ccccc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: IUEONYOZUXHYSV-XPSQVAKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 693.34, ALogP 4.99, HBA 6, HBD 2, PSA 71.16, QED 0.21
Compound (SMILES): CN(C)c1ccc(/C=C2\CCN3Cc4ccccc4N=C23)c(Cl)c1
InChIKey: FWMALHBOBWIGQN-RVDMUPIBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.85, ALogP 4.74, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): Fc1ccc(CCNc2ncnc3nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1
InChIKey: FUHZYOBNTLEOOB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.48, ALogP 5.55, HBA 5, HBD 1, PSA 63.59, QED 0.39
Compound (SMILES): COCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: SUWHTTRUPAXQDL-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.31, ALogP 4.27, HBA 7, HBD 2, PSA 85.09, QED 0.51
Compound (SMILES): Cc1ccc(CNc2ncnc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc23)cc1
InChIKey: KIHFBFIDDXUUIZ-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.47, ALogP 5.95, HBA 5, HBD 1, PSA 63.59, QED 0.37
Compound (SMILES): Nc1nc(C#CCO)cn2nc(-c3ccco3)nc12
InChIKey: RSUZKLWKRQKZQR-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 255.24, ALogP 0.31, HBA 7, HBD 2, PSA 102.47, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3ncnc(O)c3nc2-c2ccc(C)cc2)cc1
InChIKey: HOBIVDAJNKFXCN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.08, HBA 5, HBD 1, PSA 71.79, QED 0.6
Compound (SMILES): CC1CCC(Nc2ncnc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc23)CC1
InChIKey: REXLBWKQMIMSQG-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.49, ALogP 6.02, HBA 5, HBD 1, PSA 63.59, QED 0.43
Compound (SMILES): O=C(O)CCCn1cnc2c(O)nc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: MNHBIUCZFHMPGK-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 = 28000 nM (pChEMBL 4.550000190734863)
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 PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
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 PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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 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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.36, ALogP 2.23, HBA 7, HBD 2, PSA 102.47, QED 0.54
Compound (SMILES): CCOc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: QOOUHVVPSUXSSM-DTQAZKPQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.39, ALogP 4.42, HBA 3, HBD 0, PSA 24.83, QED 0.84
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc(O)cc1
InChIKey: QOWHZXHELQMBCT-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 = 42 nM (pChEMBL 7.380000114440918)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.51, ALogP 3.74, HBA 6, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): CC(C)COCCCNC(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: KEELGABBGYLGJD-YMGRNHBISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 660.3, ALogP 5.14, HBA 6, HBD 3, PSA 85.94, QED 0.21
Compound (SMILES): CC(NCCN1CCOCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: DKMUIQJKELMNOP-VTFPDYJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 659.27, ALogP 3.41, HBA 7, HBD 3, PSA 89.18, QED 0.29
Compound (SMILES): C(=C1\CCN2Cc3ccccc3N=C12)\c1ccccc1-c1ccccc1
InChIKey: JOADMKLFYKUSJD-CAPFRKAQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.44, ALogP 5.69, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): CCNc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: ORXIKTZORNTFFW-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.39, ALogP 4.19, HBA 5, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): Clc1ccc(/C=C2\CCN3Cc4ccccc4N=C23)c(Cl)c1
InChIKey: URMKVDLYXNAKAF-UKTHLTGXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.23, ALogP 5.33, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Clc1ccc(/C=C2\CCN3Cc4ccccc4N=C23)cc1Cl
InChIKey: ULTBPYKLRDZXQT-UKTHLTGXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 329.23, ALogP 5.33, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Oc1cc(NCc2ccc(Cl)c(CCl)c2)nc(O)n1
InChIKey: WPGHQEGYMBWQQA-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 = 420 nM (pChEMBL 6.380000114440918)
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 PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.37, ALogP 4, HBA 7, HBD 2, PSA 98.92, QED 0.38
Compound (SMILES): CCCC(C)Nc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: FWJFPZZMLAQDFR-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.47, ALogP 5.35, HBA 5, HBD 1, PSA 63.59, QED 0.5
Compound (SMILES): Fc1ccc(CCNc2ncnc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc23)cc1
InChIKey: MJSJRBJFPZSTDW-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 457.46, ALogP 5.83, HBA 5, HBD 1, PSA 63.59, QED 0.35
Compound (SMILES): COc1cccc(-c2nc3ncnc(O)c3nc2-c2cccc(OC)c2)c1
InChIKey: LBTYBDMWMANGQU-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.48, HBA 7, HBD 1, PSA 90.25, QED 0.6
Compound (SMILES): COC(=O)C1CCCN1Nc1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: CSFHWKUVGQGGNV-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 462.46, ALogP 4, HBA 8, HBD 1, PSA 93.13, QED 0.45
Compound (SMILES): Oc1nc(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12
InChIKey: HVUNHTWEGZXFIG-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 = 51 nM (pChEMBL 7.289999961853027)
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 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 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 PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory constant against DNA polymerases IIIC produced by Bacillus subtilis; (a)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.52, ALogP 3.43, HBA 6, HBD 1, PSA 69.26, QED 0.73
Compound (SMILES): CN(C)c1ncnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIKey: PKVAPOUQMPZTAK-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.37, ALogP 4.1, HBA 5, HBD 0, PSA 54.8, QED 0.55
Compound (SMILES): Nc1nc(C#CC(O)c2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: XXJQIXOJIYQSOW-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 331.34, ALogP 2.05, HBA 7, HBD 2, PSA 102.47, QED 0.55
Compound (SMILES): CC(O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1cccc(C(F)(F)F)c1F
InChIKey: DWAPSJZBQXYKFD-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.35, ALogP 3.38, HBA 7, HBD 2, PSA 102.47, QED 0.37
Compound (SMILES): Nc1nc(C#CC(O)C2(O)CCCC2)cn2nc(-c3ccco3)nc12
InChIKey: XKDDLJQOABMYGI-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 = 30 nM (pChEMBL 7.519999980926514)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 10 nM (pChEMBL 8)
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 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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 399.33, ALogP 2.77, HBA 7, HBD 2, PSA 102.47, QED 0.5
Compound (SMILES): FC(F)(F)Oc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12
InChIKey: WYXZTTITULJJOY-SDNWHVSQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 344.34, ALogP 4.92, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CCC1C/C(=C\c2ccccc2Cl)C2=Nc3ccccc3CN21
InChIKey: NYPYCCZGGLGZDP-LFIBNONCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.84, ALogP 5.45, HBA 2, HBD 0, PSA 15.6, QED 0.72
Compound (SMILES): CCCCC1C/C(=C\c2ccccc2Br)C2=Nc3ccccc3CN21
InChIKey: HRGAPNBATRLDQZ-QGOAFFKASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.34, ALogP 6.34, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): CC(C)c1c[nH]c2ccc(Oc3c(C(F)(F)F)cc(CC(=O)O)cc3C(F)(F)F)cc12
InChIKey: CEEMAUWOXPURCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.36, ALogP 6.75, HBA 2, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): Cc1nc2ccc(C#N)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: LUAMQWRPSSVNOD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.36, ALogP 2.57, HBA 6, HBD 0, PSA 91.88, QED 0.63
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(C(F)(F)F)c1
InChIKey: JSVXSQJRGAXHNX-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.41, ALogP 6.62, HBA 4, HBD 2, PSA 80.42, QED 0.23
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2(NC(=O)OC(C)(C)C)CCc3ccccc3C2)cc1
InChIKey: GMZUGUZSLYBDIX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.58, ALogP 4.92, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): Cc1nc2ccc(S(N)(=O)=O)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: CKQZYMWCUWJUIP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 399.43, ALogP 1.34, HBA 7, HBD 1, PSA 128.25, QED 0.65
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(C)c3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: UIODHSBHBXTRBO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.44, ALogP 1.88, HBA 7, HBD 2, PSA 116.95, QED 0.39
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Br)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(Br)c1
InChIKey: ZBVNPCFXNQADQY-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 524.21, ALogP 6.11, HBA 4, HBD 2, PSA 80.42, QED 0.31
Compound (SMILES): C=Cc1cc(NC(=O)C(=O)OCC)cc(C=C)c1Oc1ccc2[nH]cc(C(C)C)c2c1
InChIKey: DNHABSCBUVENIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.49, ALogP 5.87, HBA 4, HBD 2, PSA 80.42, QED 0.37
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C(C)C)c3c2)c(C)c1
InChIKey: VWYLGZPTXDRPSM-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.47, ALogP 5.2, HBA 4, HBD 2, PSA 80.42, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CCc3ccccc3C2)cc1
InChIKey: XWHUAKCFDRLXCV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHSR
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.45, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RLDSXGKXSYXTOQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 465.46, ALogP 2.23, HBA 9, HBD 2, PSA 142.98, QED 0.28
Compound (SMILES): CCCCCc1n[nH]c2ccc(Oc3c(C)cc(NC(=O)C(=O)OCC)cc3C)cc12
InChIKey: RHAGPMZPHJCDHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Agonist activity towards thyroid hormone receptor expressed in human HepG2 cells
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.51, ALogP 5.21, HBA 5, HBD 2, PSA 93.31, QED 0.29
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(N)=O)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: HMJIPPQTLJLPNE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 6505 nM (pChEMBL 5.190000057220459)
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: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.21, ALogP 1.43, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCCO)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: DBWCQGCJTLDQDN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.49, ALogP 0.96, HBA 8, HBD 2, PSA 134.49, QED 0.56
Compound (SMILES): O=S(=O)(NCCc1c(-c2cc3ccccc3o2)[nH]c2ccccc12)c1ccc(Br)cc1
InChIKey: JAFPRWOLDWITNS-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 495.4, ALogP 5.86, HBA 3, HBD 2, PSA 75.1, QED 0.31
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2cccnc2)o1
InChIKey: KAZZIMTWPWCVEJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NCQIGJNVOCUQKG-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 544.68, ALogP 4.74, HBA 5, HBD 2, PSA 98.65, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)c1
InChIKey: NKYYBYXPJLRLBB-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 390.51, ALogP 4.66, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: BNJNRMPSBIKAMA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.51, ALogP 4.36, HBA 3, HBD 2, PSA 71.19, QED 0.48
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc2c(c1)no[n+]2[O-])[C@H](CN1CCCC1)c1ccccc1
InChIKey: URGAVVVNIXRWJX-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro effective concentration towards human kappa opioid receptor was determined using [35S]-GTP-gamma S as radioligand; Not determined
Measurement: EC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 423.47, ALogP 1.49, HBA 6, HBD 1, PSA 105.62, QED 0.58
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)O)ccc23)cc1
InChIKey: CUKOCBHCESJXGD-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.53, ALogP 4.12, HBA 3, HBD 3, PSA 99.26, QED 0.43
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: UZSQEWGGVBQCFO-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 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 482.61, ALogP 6.03, HBA 3, HBD 2, PSA 71.19, QED 0.28
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccncc2)o1
InChIKey: JTIUJBFECDGVGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 1 nM (pChEMBL 9)
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), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 362.5, ALogP -0.88, HBA 6, HBD 5, PSA 127.31, QED 0.33
Compound (SMILES): O=S(=O)(NCCc1c(-c2cc3ccccc3o2)[nH]c2ccccc12)c1ccc(-c2ccncc2)cc1
InChIKey: MVZLOHBQRNMNNQ-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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 493.59, ALogP 6.16, HBA 4, HBD 2, PSA 87.99, QED 0.28
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.38, ALogP 1.61, HBA 5, HBD 4, PSA 113.48, QED 0.15
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: ANGJWHYVGBVDTN-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.52, ALogP 4.42, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): NC(N)=NCCCC(N)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JWNROMXOJKZLFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.55, ALogP -1.75, HBA 6, HBD 6, PSA 191.71, QED 0.12
Compound (SMILES): Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DNTJWOCEIHPWHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.8, ALogP 5.85, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: UTUDVDCNXWUOLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.35, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZXURDRUYXLVWSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.81, ALogP 6.78, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: BTDIHKGECPRTAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Effective concentration against human recombinant cannabinoid receptor type 1 expressed in Chinese Hamster Ovary (CHO) cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.36, ALogP 6.12, HBA 3, HBD 1, PSA 46.92, QED 0.54
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 ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.6, ALogP 7.16, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCCc2c[nH]c3ccccc23)cc1
InChIKey: RKYPODCZFCWBLQ-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.57, ALogP 5.2, HBA 2, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIKey: JVKZLEZXLNTXPZ-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.06, ALogP 6.74, HBA 2, HBD 2, PSA 61.96, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: JNVFOALULKVPFX-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 515.64, ALogP 5.63, HBA 4, HBD 3, PSA 104.2, QED 0.21
Compound (SMILES): CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZNCZVHCYBGHCHA-XPIZARPCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus RNA dependent RNA polymerase Nonstructural protein 5B
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.48, ALogP 4.92, HBA 4, HBD 2, PSA 94.91, QED 0.63
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 isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.48, ALogP 1.48, HBA 5, HBD 5, PSA 133.88, QED 0.21
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OCC)cc3)[nH]c3ccccc23)cc1
InChIKey: GHHDQBWLVIEYFI-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.67, ALogP 6.49, HBA 3, HBD 2, PSA 71.19, QED 0.22
Compound (SMILES): NC(Cc1ccccc1)C(=O)NC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: YPMOIUPHRIEZSA-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 nM (pChEMBL 8.520000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 457.67, ALogP -0.39, HBA 7, HBD 5, PSA 129.08, QED 0.1
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccccc23)cc1
InChIKey: KUSFUQUHGFZZCU-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.61, ALogP 7.11, HBA 2, HBD 2, PSA 61.96, QED 0.22
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: MYLBBSJYYQMPIR-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 541.67, ALogP 6.16, HBA 4, HBD 3, PSA 104.2, QED 0.22
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: ABRITLIVAGXION-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 328.44, ALogP 3.25, HBA 2, HBD 2, PSA 61.96, QED 0.73
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 human cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 617.6, ALogP 4.56, HBA 8, HBD 0, PSA 85.37, QED 0.3
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: DHHUHVGQVFUMSC-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.46, ALogP 3.64, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc(OC)ccc3OC)[nH]c3ccccc23)cc1
InChIKey: ZGCVIPCIKJCJJQ-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 506.67, ALogP 6.11, HBA 4, HBD 2, PSA 80.42, QED 0.23
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: OMNXIFNMZCZTDR-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 474.54, ALogP 3.71, HBA 5, HBD 4, PSA 130.22, QED 0.16
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: ZDWCCCTVMQMVQG-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.49, ALogP 4.03, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: XPVKGTWRXBSJKO-LHXLBICKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.56, ALogP 5.59, HBA 5, HBD 2, PSA 62.16, QED 0.52
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: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 654.51, ALogP 2.75, HBA 8, HBD 2, PSA 146.74, QED 0.37
Compound (SMILES): C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: YGIGTTQRWLXDFG-WYSYQWHRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C[C@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: OIWJQXISVVHHBL-MXXBPKCLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: JUMHXAHUWIPRTK-NIQOGTEGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 491.6, ALogP 6.51, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: SZXSUSMBHOMKSB-IRTCRQIFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.55, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): C[C@@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: QZFNCDFOOSETTB-FXAGJUNHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: PJDIJYZHMSPAKC-IWKAXJDJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 477.58, ALogP 6.12, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OC[C@H](C)N3CCC[C@H]3C)cc2)[C@H]1c1ccc(O)cc1
InChIKey: IQWWKHVNEDNTHC-FSQCKCQLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 491.6, ALogP 6.51, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): CC(C)c1ccc2c(c1)c(C(=O)CC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: SMASQMIVJBSYQN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.06, ALogP 7.74, HBA 3, HBD 1, PSA 59.3, QED 0.33
Compound (SMILES): CC[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: HHCGRISNJFDPKZ-POLDFPFKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.61, ALogP 6.37, HBA 5, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: AUBNMBTYWOGQSO-DEEMMSLNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.61, ALogP 6.23, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: WGYZSJCMDOXKNM-FSQCKCQLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.6, ALogP 6.37, HBA 5, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: OIWJQXISVVHHBL-FXAGJUNHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: OCOJLTOWRUXQCT-GEXBOQGPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.59, ALogP 5.84, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): C[C@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)c(F)c4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: WGYZSJCMDOXKNM-WYNHLRBOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.6, ALogP 6.37, HBA 5, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: KOYRLVBQHJNLQX-IFVHXUSFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.58, ALogP 6.12, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2CC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIKey: JOMUOBXQCQBUHB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 620.14, ALogP 5.15, HBA 6, HBD 1, PSA 64.84, QED 0.3
Compound (SMILES): C[C@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: QZFNCDFOOSETTB-MXXBPKCLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47