lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LQHCPSWRFCMOCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.03
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UYXJGOBLLZTYKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.45, ALogP -0.7, HBA 12, HBD 4, PSA 187.52, QED 0.34
Compound (SMILES): CC(Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: BOASOEVJTNLJFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.45, ALogP -0.1, HBA 10, HBD 6, PSA 209.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: KJSXWCOXLUOVPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.82, ALogP 0.67, HBA 8, HBD 4, PSA 160.19, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HFBINSKUIZHKGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 494.92, ALogP 1.3, HBA 10, HBD 6, PSA 200.65, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HJBWOCLFPXFIEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 508.94, ALogP 1.35, HBA 10, HBD 6, PSA 200.65, QED 0.22
Compound (SMILES): CC(Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: ZQPXYMFJNUCRPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 453.48, ALogP -0.06, HBA 10, HBD 6, PSA 209.52, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(NC(CO)C(=O)O)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: VKDFALPNJNFOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.48, ALogP -2.11, HBA 12, HBD 8, PSA 249.98, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
InChIKey: YTXSYWAKVMZICI-PVCZSOGJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome
Measurement: IC50 = 7954 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.13
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: NWROVNNECRYPKB-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 502.54, ALogP 4.99, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIKey: BFWADSJIODONAN-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.51, ALogP 4.82, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: CWWPWPJCOKXXSE-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 502.54, ALogP 4.99, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: WADCAGDHUSSNBY-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 516.57, ALogP 5.3, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: LHONMOULGYVETO-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 471.51, ALogP 4.79, HBA 6, HBD 1, PSA 86.99, QED 0.44
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: KNTITMXOUMRIPL-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.51, ALogP 5.13, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): Cc1cc(OC[C@@H]2Cc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: JEORYEVIWMUWRC-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.51, ALogP 4.96, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): CCN1c2ccccc2CC1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: NVDILWSBQQABQM-GOSISDBHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 473.5, ALogP 5.27, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)cc2Cl)C1
InChIKey: FCMFWPCHZOKPLR-NHYWBVRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccccc2)C1
InChIKey: KOMUTRYSVZSJSV-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 215.34, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(F)c(F)c2)C1
InChIKey: KEIRMFURGIUOGY-SWLSCSKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 251.32, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1cccc([C@]23CCCC[C@H]2CN(C)C3)c1
InChIKey: NBIXVIPZQQXWBM-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@]23CCCC[C@H]2CN(C)C3)cc1
InChIKey: GVWVNROHWPGGAQ-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@]23CCCC[C@H]2CN(C)C3)cc1OC
InChIKey: ANLYZSJGJNCZJB-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 275.39, ALogP 3.08, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-LPHOPBHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-RBUKOAKNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-VQIMIIECSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-MOPGFXCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-BXUZGUMPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): c1ccc2cc([C@]34CCC[C@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(F)c(F)c2)C1
InChIKey: ITPUGBSWGNTRDI-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.29, ALogP 2.95, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc([C@]23CCC[C@H]2CN(C)C3)cc1
InChIKey: OQMBCBJEQWFPSN-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cccc([C@]23CCC[C@H]2CN(C)C3)c1
InChIKey: ZUYOKFFWVNAACC-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2cc(Cl)cc(Cl)c2)C1
InChIKey: KXQVOLBRJCPHMW-HZMBPMFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET expressed in MDCK cells
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-MSOLQXFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CHWUQEOFMAPDHN-BBRMVZONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 298.26, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CHWUQEOFMAPDHN-CZUORRHYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.26, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Clc1ccc(C[C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: MEAWOAPXKTVYPU-WFASDCNBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.23, ALogP 4.32, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: MEAWOAPXKTVYPU-IUODEOHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.23, ALogP 4.32, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccccc3)ccc21
InChIKey: ADMMGQSIWCCWJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 239.23, ALogP 2.36, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccccc3)ccc21
InChIKey: RSQYUPDAQKZEBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C1NC(=O)c2cc(OCCCc3ccccc3)ccc21
InChIKey: NQNQRKGZTABJES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 281.31, ALogP 2.58, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C1NC(=O)c2cc(OC/C=C/c3ccccc3)ccc21
InChIKey: SITDERYOLJDQJU-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 279.3, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc4ccccc4c3)ccc21
InChIKey: LJIDRSSMLXMFEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.29, ALogP 3.52, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: SSWJTFOQGGAJRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 332.15, ALogP 2.91, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccc(Br)cc3)ccc21
InChIKey: FZLABZBYOPZOON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 346.18, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc(Br)cc3)ccc21
InChIKey: KOIGZNDZLGPWOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine substrate using Cheng and Prusoff equation by fluorescence spectroscopy
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 318.13, ALogP 3.13, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1.O=C(O)C(=O)O
InChIKey: MIIWNSAITKEWFV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: IVZXOPVQHVASGJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.96, ALogP 4.37, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2N1
InChIKey: CTSJCHPMCFSUCT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.54, ALogP 3.71, HBA 5, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc2N1
InChIKey: IGTGIWKFSOWMLW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 468.99, ALogP 4.36, HBA 5, HBD 2, PSA 79.36, QED 0.5
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)C1=O.O=C(O)C(=O)O
InChIKey: YXMSXMWVHDQMGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.59, ALogP 3.5, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: XMAQYICGLYMYIR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1
InChIKey: YLJIJIFCXUKGQF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 441.55, ALogP 3.9, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YAMSIQVALMIIBD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.56, ALogP 3.57, HBA 6, HBD 1, PSA 63.27, QED 0.6
Compound (SMILES): COc1cc(C)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: KQNQOTGDSHLFFV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.56, ALogP 3.87, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: BITBPPPUNYZRQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.51, ALogP 3.52, HBA 5, HBD 1, PSA 57.8, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.O=c1ccc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2[nH]1
InChIKey: ZCBLWYILSKSBSX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 439.53, ALogP 3.86, HBA 5, HBD 1, PSA 57.8, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: UFGVHSPYWZFNRU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.5, ALogP 3.17, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: YPWNLOVFNNBHHM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.49, ALogP 3.13, HBA 5, HBD 1, PSA 57.8, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: BSQSMXVIPTXAJP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: OVVNJUUHCQQGMY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human recombinant D4 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.54, ALogP 3.91, HBA 5, HBD 1, PSA 57.8, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by microfluidic mobility shift assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-AIQQMPNKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17betaHSD3 (unknown origin) transfected in human LNCAP cells assessed as conversion of [14C]-4-androstene-3,17-dione into [14C]-testosterone after 3 hrs
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): Nc1c2c(=O)[nH]c(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: GDGRRDMNAXWFDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN by microfluidic mobility shift assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.34, ALogP 2.96, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: TWZAPYCYRPQAOD-PIJHPVSDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR gamma LBD (203 to 476 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant in presence of rosiglitazone by Isothermal titration calorimetry method
Measurement: Kd = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 474.59, ALogP 4.29, HBA 7, HBD 0, PSA 91.43, QED 0.24
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1coc2ccccc2c1=O
InChIKey: BCZWYCOIPMQUNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
InChIKey: MSBRYHZHOXWBPK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O
InChIKey: JABMQYLMUUGRPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: JNHOMPJUMGTTSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(=O)NCC(=O)O)cc1)C2=O
InChIKey: MZYABPFLRPVQCK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.32, ALogP 1.61, HBA 4, HBD 2, PSA 103.78, QED 0.82
Compound (SMILES): CC(=O)O.O=c1ccn(-c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)c(=O)[nH]1
InChIKey: RJDWAMSJHJOIQV-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.65, ALogP 2.95, HBA 8, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: FWSOSXZYQJPGKV-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: RXMXKEUHBMFLTJ-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): O=C1CNC(=O)N1c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: GJLISRCTOUPOQN-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.CC1(C)NC(=O)N(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIKey: ZEYCZRIYUSTZBN-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.69, ALogP 3.94, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): CC(=O)O.O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
InChIKey: MANYGYLFJSXIDV-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: YRHXWEBFYLMDDL-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.66, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): CC(=O)O.O=C1CN(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
InChIKey: WGAMYTRJCLBYON-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.66, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): O=C1NC(=O)N(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O.O=CO
InChIKey: UNYLFZSGSBJEFG-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 541.65, ALogP 2.69, HBA 8, HBD 5, PSA 148.43, QED 0.11
Compound (SMILES): CC(=O)O.NC(=O)CN1C(=O)CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIKey: XDGCBYWWQLLSJP-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.69, ALogP 2.36, HBA 8, HBD 5, PSA 165.66, QED 0.13
Compound (SMILES): O=c1cc[nH]c(=O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: SCMBTOKLELJQBE-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.65, ALogP 2.95, HBA 8, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: GUDHUVPJKZWKRO-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.65, ALogP 3.31, HBA 7, HBD 7, PSA 160.38, QED 0.14
Compound (SMILES): C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: KNYQXFHNRYTONS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GMAPJYNXPOYDQD-XNTDXEJSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 392.41, ALogP 2.41, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AEOQFFWBLRQMRT-SFQUDFHCSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTBRCVNACGXQSS-XNTDXEJSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 392.41, ALogP 2.41, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FWJDDEMXVNVQHV-XNTDXEJSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 453.31, ALogP 3.03, HBA 6, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: BYWWNLANJFIBNO-NTEUORMPSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIKey: YGNQQLUXHGNAEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor transfected in CHOK1 cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 422.57, ALogP 4.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: RSIYBPVKRVHPQK-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 202.25, ALogP 0.09, HBA 3, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cl.N[C@@H](CC(=O)NC12CC3CC(CC(O)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: WWJNMAGTKFZUFP-YCDFHZIVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.49, ALogP 1.45, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-SANMLTNESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: GFFAOQCEKGMTGV-YCBFMBTMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.52
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Binding affinity to human arginase 2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 174.99