lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIKey: LWMFYSSKMYKGNI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human 6His-tagged unphosphorylated PYK2 (1 to 967) using Poly-(GT)-biotin as substrate by AlphaScreen assay in presence of [gamma-33P]ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.47, ALogP 3.94, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1c2ccc(NCc3ccc(F)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: CNJVEOVFYHCDGZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 67.23, QED 0.77
Compound (SMILES): CN1c2ccc(Nc3ccc(F)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: VKHQVZALROIDPM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 358.4, ALogP 3.11, HBA 5, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CN1c2ccc(NCc3ccc(Br)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: ZBMVJBMVMOIREO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Allosteric inhibition of FAK (unknown origin) using poly-(GT)-biotin and 0.5 uM of ATP preincubated for 60 mins measured after 1 hr by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.33, ALogP 3.6, HBA 5, HBD 1, PSA 67.23, QED 0.69
Compound (SMILES): CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: AVFJKWOKOZKXRX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.14, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIKey: ISXAVIPPPMJTPN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 339.42, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(c5ncccn5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: IAWYCISQARSVTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 454.51, ALogP 3.71, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1nn(C)cc1-c1ccc(CN2C(=O)C3(CCN(C4CCCC4)C3)c3ccccc32)c(F)c1
InChIKey: FXEBWOGNOSAEHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.58, ALogP 4.97, HBA 4, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)cc2F)cn1
InChIKey: HQUNIBFTDXELEW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.55, ALogP 4.66, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: CMVXNNZGYVFEBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.54, ALogP 4.8, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)cc2F)cn1
InChIKey: AEHKMNQRAODAJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 462.54, ALogP 4.8, HBA 4, HBD 0, PSA 41.37, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)cc2)cn1
InChIKey: NIOBMHUCDISLEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 426.56, ALogP 4.52, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): CCN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
InChIKey: UOMNMGVDCUVYQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 404.49, ALogP 3.74, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(CCF)C4)c4ccccc43)c(F)c2)cn1
InChIKey: LQEOSKCXRPVRTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 422.48, ALogP 3.69, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc1OC
InChIKey: QMQGTWADIOTYLO-UHFFFAOYSA-N
Target: Sodium/iodide cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63008
Assay: Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as inhibition of iodide uptake using NaI after 1 hr by arsenic/cerium sandell-Kolthoff method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.43, ALogP 3.35, HBA 6, HBD 0, PSA 81.45, QED 0.69
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide PR-104A to its hydroxylamine metabolite by LC-MS/MS assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide PR-104A to its hydroxylamine metabolite by LC-MS/MS assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1
InChIKey: ZOPISKDOFNFRTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide PR-104A to its hydroxylamine metabolite by LC-MS/MS assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 322.43, ALogP 2.23, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: AJAGRFHHTYBASE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.23, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: XCXAPZCDJCETGS-KBPBESRZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide PR-104A to its hydroxylamine metabolite by LC-MS/MS assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.46, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1
InChIKey: VCTHJAXUXJFNEJ-ZDUSSCGKSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 0.96, HBA 4, HBD 1, PSA 77.92, QED 0.9
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1
InChIKey: VCTHJAXUXJFNEJ-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 0.96, HBA 4, HBD 1, PSA 77.92, QED 0.9
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCC2=O)cc1
InChIKey: VFNXADRXERYLBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.4, ALogP 1.99, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCCC2=O)cc1
InChIKey: ABGLFKDCUAVVOJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.46, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(O)c(O)c12
InChIKey: IIJLVJMZYPZQLW-YCRPNKLZSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.47, ALogP 4.4, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(O)ccc1O
InChIKey: GCUPAENRSCPHBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)OC(=O)c1cc(O)ccc1O
InChIKey: XYULNQQEVCBODY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1c(O)cccc1O
InChIKey: MIGILBRMELSWJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1c(O)cccc1O
InChIKey: NIXLFEHLTDVVCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)c(O)c1
InChIKey: LGFUKKJQWVKLJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cc(O)cc(O)c1
InChIKey: SSHGYOXHBWVIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: FEUROIAPXOHARH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed as inhibition of ephrinB2-Fc-induced autophosphorylation incubated for 90 mins prior to ephrinB2-Fc-induction measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.44, ALogP 2.84, HBA 6, HBD 1, PSA 77.09, QED 0.55
Compound (SMILES): CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ILWOIMOKLTUADE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.4, ALogP 2.59, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CCCCn1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: BTQRVKVBNPVBAC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed as inhibition of ephrinB2-Fc-induced autophosphorylation incubated for 90 mins prior to ephrinB2-Fc-induction measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.83, ALogP 2.8, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: GUFPBYBPFUDKIX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human myc-tagged full length EphB4 expressed in MEF cells assessed as inhibition of ephrinB2-Fc-induced autophosphorylation incubated for 90 mins prior to ephrinB2-Fc-induction measured after 2 hrs by sandwich ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.84, ALogP 2.99, HBA 7, HBD 1, PSA 86.32, QED 0.48
Compound (SMILES): CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XZIADLYCTOCKRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 467.53, ALogP 3.99, HBA 7, HBD 2, PSA 105.77, QED 0.4
Compound (SMILES): CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: KCEWOOVCWCPFCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.41, ALogP 2.45, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccccc2)CC1
InChIKey: FHFZPUAWDJVXHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 404.48, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)nc(C2CC2)c1
InChIKey: BRFMQRSCKIRUOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.45, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CC1CC1c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: XYODCNMGJSSDON-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.49, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3(C)C)n2)(c2ccc(F)cc2)CC1
InChIKey: YOMVEBVDIFROPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.52, ALogP 5.93, HBA 3, HBD 0, PSA 25.36, QED 0.51
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3(F)CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: UTEKOQDHDIGPGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 440.46, ALogP 5.38, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3(F)CC3)n2)(c2ccccc2)CC1
InChIKey: SQUYFZZDIQUCSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 422.47, ALogP 5.24, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CCCC3)n2)(c2ccc(F)cc2)CC1
InChIKey: NJZXZKUKBCWTCN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 450.52, ALogP 6.08, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1CCC(COCc2cc(C3CC3)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: ZXJAVJMFMHDNOW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 394.53, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): CN1CCC(COCc2cc(C#N)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: DTQNTNJTPOGBBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.48, ALogP 4.15, HBA 4, HBD 0, PSA 49.15, QED 0.76
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(Cl)cc2)CC1
InChIKey: MPSBRZBCWQGWFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.92, ALogP 5.81, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2cccc(Cl)c2)CC1
InChIKey: PZNXMYGCDJHLCM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 438.92, ALogP 5.81, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2cccc(F)c2)CC1
InChIKey: GRIDHXFOQBIQKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 422.47, ALogP 5.3, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): CN1CCC(COCc2cc(Cl)cc(C(F)(F)F)n2)(c2ccccc2)CC1
InChIKey: JAMXUJZOSFCSDE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.86, ALogP 4.93, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CN(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCNCC2)n1
InChIKey: GYCNKTJLOQCTEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 411.44, ALogP 4.14, HBA 4, HBD 1, PSA 37.39, QED 0.73
Compound (SMILES): CCN(CC)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KTODEUPKAOVPQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 453.52, ALogP 5.27, HBA 4, HBD 0, PSA 28.6, QED 0.51
Compound (SMILES): CCNc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: MQERJZPDBKDRIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 425.47, ALogP 4.85, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CCC(CC)Nc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: CNYOMHXOSOLHBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.55, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.46
Compound (SMILES): CCN(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: VBHDCLIXKVHTRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 439.5, ALogP 4.88, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): CC(C)CN(CC(C)C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: HCFNCEYBYZIOAZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 509.63, ALogP 6.54, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)nc(N2CCCC2)c1
InChIKey: CFFZZZKWGRQTNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.49, ALogP 4.54, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCCC3)n2)(c2ccccc2)CC1
InChIKey: JOTAAZWGDRXATN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 433.52, ALogP 4.88, HBA 4, HBD 0, PSA 28.6, QED 0.65
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC4CC43)n2)(c2ccc(F)cc2)CC1
InChIKey: MZXMDLGAXKNSBN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 463.52, ALogP 5.02, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CC=CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: QXVKDIRFPUDMDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.49, ALogP 4.8, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC(C#N)C3)n2)(c2ccc(F)cc2)CC1
InChIKey: BEZICALLUMKYOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 476.52, ALogP 4.77, HBA 5, HBD 0, PSA 52.39, QED 0.56
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CCNCC3)n2)CC1
InChIKey: YXYOQVJTKQKSTM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.53, ALogP 3.69, HBA 5, HBD 1, PSA 40.63, QED 0.73
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC(C#N)CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: SPLKTVKAAPXPPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 490.55, ALogP 5.16, HBA 5, HBD 0, PSA 52.39, QED 0.52
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)ccn2)(c2ccc(F)cc2)CC1
InChIKey: SIPOLHQPOKEDPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.4, ALogP 4.42, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C#N)n2)(c2ccccc2)CC1
InChIKey: CQJXBNDZWCFOLX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 389.42, ALogP 4.15, HBA 4, HBD 0, PSA 49.15, QED 0.77
Compound (SMILES): COc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: IGNGDXXVFAEFPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 412.43, ALogP 4.43, HBA 4, HBD 0, PSA 34.59, QED 0.66
Compound (SMILES): CC(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: MYMSTILLVFBSHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.48, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CC(C)Cc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: BNDYWUDBYSQRPQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.51, ALogP 5.62, HBA 3, HBD 0, PSA 25.36, QED 0.53
Compound (SMILES): C/C=C/c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KKAOSLVZYZWJBY-ONEGZZNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.47, ALogP 5.45, HBA 3, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): CC(C)=Cc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KIMCCCOLDQMMTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.49, ALogP 5.84, HBA 3, HBD 0, PSA 25.36, QED 0.53
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: IATCLJLCYDIURR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 422.47, ALogP 5.3, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: WWDAJXARVJHRBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 383.84, ALogP 5.2, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): FC(F)(F)c1cc(Cl)nc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: YHYTXVOKAVQKLR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 384.83, ALogP 4.59, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2)CC1
InChIKey: XBRNPBHKYYHMKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 398.86, ALogP 4.93, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(Cl)cc2)CC1
InChIKey: BVALXLKHALQQPF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.3, ALogP 5.59, HBA 3, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): Fc1ccc(C2(COCc3cc(C(F)(F)F)cc(Cl)n3)CCNCC2)cc1
InChIKey: APJYAVYSAZEVQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.82, ALogP 4.73, HBA 3, HBD 1, PSA 34.15, QED 0.58
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(F)cc2)CC1
InChIKey: IWZSETOJTMHNIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 416.85, ALogP 5.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2F)CC1
InChIKey: YYRRLEKGQAPWHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.85, ALogP 5.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): Brc1cncc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: VVOGLOJOGOEZPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.28, ALogP 3.68, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CN1CCC(COCc2cncc(Br)c2)(c2ccccc2)CC1
InChIKey: DNYAHFKJMPYBQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 375.31, ALogP 4.02, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): Clc1cc(COCC2(c3ccccc3)CCNCC2)cc(Cl)n1
InChIKey: MVKSYUFMIAFXLU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 351.28, ALogP 4.23, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)n1
InChIKey: ZSOOJAUDBXFRSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.83, ALogP 4.59, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(-c3ccccc3)ccc2c1
InChIKey: LIFPTBIRAUNVPW-UVHMKAGCSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Activation of at N-terminal GST-tagged SIRT2 (34 to 356 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 540.21, ALogP 6.21, HBA 4, HBD 3, PSA 81.92, QED 0.21
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: HBGSAORKQHKGPY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-RX821002 from alpha2A adrenergic receptor in Wistar rat cortical membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.87, ALogP 3.55, HBA 5, HBD 1, PSA 44.53, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CC(C)CC(C)C2)cc1
InChIKey: PHVKEPWPEVNNRD-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.56, ALogP 5.4, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): CCC1CCCCN1C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: CALFSGSUDFWDAW-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 435.56, ALogP 5.69, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(Cl)CC2)cc1
InChIKey: CWGPKADKUXFWDR-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.96, ALogP 5.13, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: BZFRYEZCJXGWLX-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 483.61, ALogP 6.3, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCN(C)CC2)cc1
InChIKey: IFGXBKHMKNMZBN-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.53, ALogP 3.67, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCOCC2)cc1
InChIKey: AEHFELLNMGPWMT-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 409.48, ALogP 3.75, HBA 5, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCSCC2)cc1
InChIKey: KLFIASJIUCZZHS-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.55, ALogP 4.47, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCC2)cc1
InChIKey: FFAKYUWCCVGJAA-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.48, ALogP 4.52, HBA 4, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)O)cc1
InChIKey: SDMRJNBPRQDSQT-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.38, ALogP 3.98, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCl)cc1
InChIKey: SKQVPMRXOSQJMV-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.89, ALogP 4.25, HBA 4, HBD 1, PSA 56.79, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCCl)cc1
InChIKey: UEQVBBOKBRZCIM-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.92, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.27
Compound (SMILES): C#CCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: NGNCYKYEUMTPQX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC(C)C)cc1
InChIKey: RFYXXAAUMNFXQX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.47, ALogP 4.42, HBA 4, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC(C)(C)C)cc1
InChIKey: VBLBQHGFEISSNF-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCC(C)C)cc1
InChIKey: JVYPRVCGLVRVIB-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 15090 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.5, ALogP 4.67, HBA 4, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): CCC(C)NC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: HCULCUJLAIRGMI-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC2CC2)cc1
InChIKey: YTNZISQQBNNUST-RTYMFESYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 379.46, ALogP 4.17, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC2CCCCC2)cc1
InChIKey: JSAKVNVQUTZKNO-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 421.54, ALogP 5.34, HBA 4, HBD 1, PSA 56.79, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCc2ccco2)cc1
InChIKey: MFMFPPBXXOYIFD-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.48, ALogP 4.81, HBA 5, HBD 1, PSA 69.93, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCN2CCOCC2)cc1
InChIKey: OGXCWQYJRFVEAM-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.58, ALogP 3.73, HBA 6, HBD 1, PSA 69.26, QED 0.31
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: NKZWEPFMZIHOQD-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 505.57, ALogP 5.56, HBA 7, HBD 1, PSA 84.48, QED 0.27
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N(C)C)cc1
InChIKey: XVYVJUKUAYSJOQ-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 12980 nM (pChEMBL 4.889999866485596)
Descriptors: MW 367.45, ALogP 3.98, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): CCN(CC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: GLTSCFJBOXOMNB-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by chemiluminescence assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 395.5, ALogP 4.76, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
InChIKey: VZYJPMFMCIMJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibition of human P2Y11 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 391.54, ALogP 6.48, HBA 3, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AHFLGPTXSIRAQK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.44, ALogP 6.71, HBA 4, HBD 2, PSA 72.48, QED 0.46