lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(Cl)c2)no1
InChIKey: XTKWJEPUEPTGJL-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.22, ALogP 4.45, HBA 6, HBD 1, PSA 91.28, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2Cl)no1
InChIKey: FBSNXVYNQVEBEI-CIAFOILYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.22, ALogP 4.45, HBA 6, HBD 1, PSA 91.28, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIKey: AASAPGKFLXGPST-UVHMKAGCSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.32, ALogP 5.18, HBA 6, HBD 1, PSA 91.28, QED 0.31
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)cc(C(F)(F)F)c2)no1
InChIKey: QWRLLUJXVCSIKP-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 382.32, ALogP 4.3, HBA 6, HBD 1, PSA 91.28, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)cc(F)c2)no1
InChIKey: ZEKPYXZXEDHMRU-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.31, ALogP 3.42, HBA 6, HBD 1, PSA 91.28, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)no1
InChIKey: BLKCQUPCZOQOOA-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.77, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)cc(Cl)c2)no1
InChIKey: AJULDISTXQVFCV-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.77, ALogP 3.94, HBA 6, HBD 1, PSA 91.28, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(F)c2)no1
InChIKey: ZNJOKXMCELLJAX-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.76, ALogP 3.94, HBA 6, HBD 1, PSA 91.28, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(F)c(Cl)c2)no1
InChIKey: HYODIGAQEZHAJQ-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.77, ALogP 3.94, HBA 6, HBD 1, PSA 91.28, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(C(F)(F)F)c2)no1
InChIKey: GNSACRRBGXMPII-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.77, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(F)c(F)c2)no1
InChIKey: KHIDICSNQISIEH-FYJGNVAPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 332.31, ALogP 3.42, HBA 6, HBD 1, PSA 91.28, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)c(Cl)c2)no1
InChIKey: KXGWGWPOHUROGS-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 398.77, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)c(Cl)c(Cl)c2)no1
InChIKey: BVFFSUDSERHSKS-WSDLNYQXSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.67, ALogP 5.11, HBA 6, HBD 1, PSA 91.28, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)c(F)c(F)c2)no1
InChIKey: SEZMJSSKKCJMPI-WSDLNYQXSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.3, ALogP 3.56, HBA 6, HBD 1, PSA 91.28, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2c(Cl)cc(Cl)cc2Cl)no1
InChIKey: NBWACSKESMJKLF-CIAFOILYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 399.67, ALogP 5.11, HBA 6, HBD 1, PSA 91.28, QED 0.44
Compound (SMILES): N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(C2CC2)on1
InChIKey: CMTIVVQHEBPNFO-CPNJWEJPSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 314.73, ALogP 3.38, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCC(C(C)(C)C)CC2)C(=O)C1=O
InChIKey: JIELZJLPGICKLQ-QNTZKYAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 743.99, ALogP 4.74, HBA 7, HBD 3, PSA 133.73, QED 0.25
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: ZLLUKOYZOWEAAX-IMQYSQPFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 739.96, ALogP 4.1, HBA 7, HBD 3, PSA 133.73, QED 0.26
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O
InChIKey: UVUQQKAHEHBGSC-YRCZKMHPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 687.88, ALogP 3.46, HBA 7, HBD 3, PSA 133.73, QED 0.27
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCC2)C(=O)C1=O
InChIKey: GMNBJLPEGPVJPY-ORYMTKCHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 659.83, ALogP 2.68, HBA 7, HBD 3, PSA 133.73, QED 0.28
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC(CC)c2ccccc2)C(=O)C1=O
InChIKey: FZUNFUBTNGTNHB-TZYWOTFASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 723.92, ALogP 4.08, HBA 7, HBD 3, PSA 133.73, QED 0.2
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: LTJNQSQTVHCHJA-MDPQSTDRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 753.98, ALogP 4.49, HBA 7, HBD 3, PSA 133.73, QED 0.24
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O
InChIKey: YDWPLDCELAEATF-YDPTYEFTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 673.86, ALogP 3.07, HBA 7, HBD 3, PSA 133.73, QED 0.28
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)[C@@H](C)CC[C@]12C
InChIKey: CNQFIOFJJBBFKJ-AFSNMBIGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 418.66, ALogP 5.78, HBA 3, HBD 3, PSA 60.69, QED 0.51
Compound (SMILES): C=C1/C(=C\C=C2/[C@H](C)CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: ABPHYVLIZSJDDM-YEIVUYKJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): C=C1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2/C1=C/C=C1C[C@@H](O)C[C@H](O)C1
InChIKey: DAQHBFDNHXPEKA-SBXQFUCVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C=C1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2/C1=C/C=C1/C[C@@H](O)C[C@H](O)[C@H]1C
InChIKey: OPHAPADWDLGBCJ-BBESXYSHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): C=C1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2/C1=C/C=C1/C[C@@H](O)C[C@H](O)[C@@H]1C
InChIKey: OPHAPADWDLGBCJ-VYTANYBOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): C/C=C1\CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]2\C1=C\C=C1C[C@@H](O)C[C@H](O)C1
InChIKey: AQVSDPIESNFDKR-IYUZKKGDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.67, ALogP 6.09, HBA 3, HBD 3, PSA 60.69, QED 0.48
Compound (SMILES): Cl.OC[C@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-YDALLXLXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-UTONKHPSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-PKKHVXKMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-KATIXKQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-CSDGMEMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-WYUVZMMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.NC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FDKMWPCRMXOEIV-NINOIYOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 289.16, ALogP 1.76, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): CNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: JJVNHIVTHFANPP-KATIXKQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHOK1 cells incubated for 20 mins by [3H]-5-hydroxytryptamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.19, ALogP 2.02, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CN(C)C(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: BXQHWNKKHXHIDQ-HTKOBJQYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 317.22, ALogP 2.36, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIKey: ITALTGDRMWXEDY-UOUQJYNVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 317.22, ALogP 2.41, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NCC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: VZFSSAZWIAREQM-YLCXCWDSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.24, ALogP 2.8, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: YYOKDTWKQIVDFK-XCBLFTOQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 300.76, ALogP 1.89, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIKey: YQVZJLGBHWQCGT-UOUQJYNVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.76, ALogP 1.89, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1.Cl
InChIKey: BYHRMOSVXQWMGN-SLHAJLBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 296.8, ALogP 2.06, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1.Cl
InChIKey: FMBFPKABXNIGRK-SLHAJLBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHOK1 cells incubated for 45 mins by [3H]-norepinephrine uptake assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 296.8, ALogP 2.06, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: FZBLZWMNFPJGGN-SZPBEECKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 544.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 621.9, ALogP 4.61, HBA 9, HBD 3, PSA 129.62, QED 0.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: CPERKRDUKGURNJ-BNVDZZMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 495.7, ALogP 1.92, HBA 8, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: MYIDUKTYJBIPIN-RKLUHIBISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 203.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 616.85, ALogP 4.97, HBA 9, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: USYOVMNNRIHXJQ-BEIBECRVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: GENMLQRMGWMMBT-FXLQIIFISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 616.85, ALogP 4.97, HBA 9, HBD 2, PSA 126.82, QED 0.2
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: YSQNJKVHVWRCPW-FXHDEUNJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: LQKNDWFOFDZZAH-MOFPVRERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 340.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.87, ALogP 4.55, HBA 8, HBD 3, PSA 129.62, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: PFXMQZVRILDSDW-XUFAZQDHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: NKGWWCVZTYBVCU-DQCRRJJISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 816.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 615.87, ALogP 4.55, HBA 8, HBD 3, PSA 129.62, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: KTHSULHRWFVWHD-GZGVDZSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1c1ccc(OC)c(OC)c1
InChIKey: JFLQYBGXCJOSFW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-gp expressed in mouse T-cell lymphoma assessed as potentiation of daunorubicin-induced cellular toxicity by measuring daunorubicin IC50 at 10 uM by MTT assay (Rvb = 8.26 +/- 0.62 uM)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.52, ALogP 5.3, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): CN(c1ccnc2[nH]ccc12)C1CCCCC1
InChIKey: LZVJQERPUUYPSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 229.33, ALogP 3.33, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: LIEFFTZBSWVRMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 256.31, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.7
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCCC1
InChIKey: HQEGPPMLWHPDIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 242.28, ALogP 2.32, HBA 3, HBD 2, PSA 66.47, QED 0.69
Compound (SMILES): CC(C)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIKey: IGQFCRKMTIUFKK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 344.5, ALogP 3.05, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): CC(C)(C)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIKey: KXDHBTAVFFEGDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 358.53, ALogP 3.44, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): CCC(CC)C1c2ccccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIKey: SLFBPHJJUPNZOL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 372.55, ALogP 3.83, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2C1C1CCCC1
InChIKey: XCQAHAILAVTORR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 370.54, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): O=C(CNCC1(O)CCCCC1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: RZHSOGCIFDIEFG-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 378.52, ALogP 3.45, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): Cc1cccc2c1CCN(C(=O)CNCC1(O)CCCCC1)C2C(C)C
InChIKey: VDQSXSDWQNMXDH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 358.53, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C(C)C
InChIKey: LIMNASSKJSCEKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 358.53, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(C(C)C)N(C(=O)CNCC1(O)CCCCC1)CC2
InChIKey: VOEBIDQBMFLTAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 358.53, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): Cc1cccc2c1C(C(C)C)N(C(=O)CNCC1(O)CCCCC1)CC2
InChIKey: ZWYXVTJZBHMQHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 358.53, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): CC(C)C1c2ccc(F)cc2CCN1C(=O)CNCC1(O)CCCCC1
InChIKey: IEJFVCIFIJEUJI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 362.49, ALogP 3.19, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): CC(C)C1c2cc(F)ccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIKey: VKCGDFUTOWVQOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 362.49, ALogP 3.19, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): CC(C)C1c2c(F)cccc2CCN1C(=O)CNCC1(O)CCCCC1
InChIKey: XTELEEOYKMXYNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 362.49, ALogP 3.19, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)C2C(C)C
InChIKey: HXPCYJSJQYLMEV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): COc1cccc2c1C(C(C)C)N(C(=O)CNCC1(O)CCCCC1)CC2
InChIKey: HKTOBWBJAIXLOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 < 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(C2CCCCC2)on1
InChIKey: XXHQSAJDZVSBSE-CJLVFECKSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.81, ALogP 4.55, HBA 6, HBD 1, PSA 91.28, QED 0.48
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CC2)on1
InChIKey: HDJLUSFKQQZNOC-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 349.18, ALogP 4.03, HBA 6, HBD 1, PSA 91.28, QED 0.5
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CCCCC2)on1
InChIKey: YKPVPCAWLCGOCD-XQNSMLJCSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 391.26, ALogP 5.2, HBA 6, HBD 1, PSA 91.28, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(-c2ccccc2)on1
InChIKey: PTMCLKVMTLHKBV-XQNSMLJCSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.21, ALogP 4.82, HBA 6, HBD 1, PSA 91.28, QED 0.39
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)c1cc(C2CC2)on1
InChIKey: UBDCAVGSNQATLH-CIAFOILYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 383.62, ALogP 4.69, HBA 6, HBD 1, PSA 91.28, QED 0.35
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)c1cc(C2CCCCC2)on1
InChIKey: ZHJMSAMEGNFHCK-BUVRLJJBSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.7, ALogP 5.86, HBA 6, HBD 1, PSA 91.28, QED 0.28
Compound (SMILES): Cc1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)no1
InChIKey: MRQAHBHMDCPCKT-LDADJPATSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Displacement of 8-NBD-cAMP from mouse recombinant EPAC2 by fluorescence assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.14, ALogP 3.46, HBA 6, HBD 1, PSA 91.28, QED 0.53
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)c3c(-c4cc(O)cc(O)c4)c(-c4ccc(O)cc4)oc3c2)cc1
InChIKey: PKURHFYJMWBEEX-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.46, ALogP 6.47, HBA 6, HBD 5, PSA 114.29, QED 0.2
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIKey: IYPIUBOMZWZTRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin deoxyuridine triphosphate (biotin-dUTP) incorporation using poly(rA)/oligo (dT)16 template and primer by spectrofluorometry
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 435.47, ALogP 4.4, HBA 8, HBD 1, PSA 131.04, QED 0.25
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)CSc1nccc(Oc2c(C)cc(C#N)cc2C)n1
InChIKey: XHEUSXLPFVIHGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin deoxyuridine triphosphate (biotin-dUTP) incorporation using poly(rA)/oligo (dT)16 template and primer by spectrofluorometry
Measurement: IC50 = 2775 nM (pChEMBL 5.559999942779541)
Descriptors: MW 483.58, ALogP 3.44, HBA 8, HBD 2, PSA 148.06, QED 0.38
Compound (SMILES): O=C(O)c1cnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1
InChIKey: NPTWYAXQBBGXRV-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 1864 nM (pChEMBL 5.730000019073486)
Descriptors: MW 377.37, ALogP 3.82, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1cc(C(N)=O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: AIYNABBGZHIIBS-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 390.41, ALogP 3.53, HBA 4, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): Cc1cc(-c2nnn[nH]2)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XGOVWOMAPLBWDT-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 415.42, ALogP 3.61, HBA 6, HBD 1, PSA 83.48, QED 0.7
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1
InChIKey: ZLFSUJIJDQZAKV-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): Cc1cc(C(=O)O)cc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: ZCTCYPHNCAGBGR-MKZZRHPPSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): Cc1ccc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIKey: XNXUWKUSANWJDB-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 4908 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): O=C(O)c1cncc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1
InChIKey: QVAVBKAFWLDBPC-XMQYKBBCSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 376.38, ALogP 4.43, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): O=C(O)c1cccc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1
InChIKey: YKGVFPSEXXYWAZ-PHZGNYQRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 3956 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.39, ALogP 5.03, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)O)c(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: GQLPDURKUNJFTM-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.41, ALogP 4.74, HBA 3, HBD 1, PSA 53.43, QED 0.82
Compound (SMILES): O=C(O)c1cccnc1N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1
InChIKey: BSXKTBKMOAUEQI-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.38, ALogP 4.43, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): O=C(O)c1cncc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: UVEJRJPZBPVTTB-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 377.37, ALogP 3.82, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): O=C(O)c1cnnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1
InChIKey: PUIMDQJILTYTLE-DEZZGGKRSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.37, ALogP 3.82, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1sc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIKey: XVVCWHIOLYRNGA-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.43, ALogP 4.8, HBA 4, HBD 1, PSA 53.43, QED 0.81
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cc(F)ccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: MYMRMQVWWLKYHK-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.38, ALogP 4.27, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cccc(F)c4C(F)(F)F)C[C@H]3C2)n1
InChIKey: GXMIZLNOUJHGFA-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.38, ALogP 4.27, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cc(F)ccc4Cl)C[C@H]3C2)n1
InChIKey: WRGLRALEWKZODN-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.83, ALogP 3.91, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cccc(F)c4Cl)C[C@H]3C2)n1
InChIKey: NUBJMMUEIPEUQT-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.83, ALogP 3.91, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cnccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: VXWJDTPOXAMLEU-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.38, ALogP 3.53, HBA 5, HBD 1, PSA 79.21, QED 0.86
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc(O)cc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: LTJNQSQTVHCHJA-IQNRKXJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 753.98, ALogP 4.49, HBA 7, HBD 3, PSA 133.73, QED 0.24
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc3ccccc3c2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: XEZAWDWDXUIILJ-PSPHSCPFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 788.05, ALogP 5.94, HBA 6, HBD 2, PSA 113.5, QED 0.2