lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2cnccc2N1
InChIKey: ITUGUNWECVJZLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.35, ALogP 2.95, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): O=C1Cc2cnc3ccnn3c2-c2ncccc2N1
InChIKey: DORLTQBZDRMSDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.25, ALogP 1.29, HBA 5, HBD 1, PSA 72.18, QED 0.65
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ncccc2N1
InChIKey: ILPCHNKRSJQFMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.35, ALogP 2.95, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc3ccccc3c3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JWLRBBUFBVWSFA-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5L3
Assay: Inhibition of recombinant human NTPDase2 expressed in CHO cells using ADP as substrate incubated for 10 mins by capillary electrophoresis method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: KDDVZXSLQGBKFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.36, ALogP 5.45, HBA 3, HBD 4, PSA 99.01, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: MYMCNJDWDXFHLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 416.48, ALogP 5.59, HBA 3, HBD 4, PSA 99.01, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: DWFJUOGACCGTQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 513.48, ALogP 5.15, HBA 5, HBD 4, PSA 111.48, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: ZTACXBXWMJJNJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.57, ALogP 6.08, HBA 5, HBD 4, PSA 116.83, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: GSLZUVHJGUWMRX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MHJWMIITIMUUKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RAOFVTJVOVNPMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 475.55, ALogP 3.16, HBA 8, HBD 2, PSA 104.74, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: AICHVRUESJLOEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 219.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.97, ALogP 3.51, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F
InChIKey: DFDWBKKKIUWMBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 497.51, ALogP 3.13, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: MIPSHXJPVYIDDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 491.55, ALogP 2.35, HBA 9, HBD 3, PSA 124.97, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3ncnn3c1-2
InChIKey: RQBYJKUVCSEATB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.28, ALogP 1.29, HBA 6, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): O=C1Cc2cnc3ncnn3c2-c2ncccc2N1
InChIKey: RKYGSKBRBRXTNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.24, ALogP 0.68, HBA 6, HBD 1, PSA 85.07, QED 0.64
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ccccc2N1
InChIKey: YYPQQBSQLJLDHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.27, ALogP 0.77, HBA 4, HBD 3, PSA 107.71, QED 0.57
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ccccc1NC(=O)C3
InChIKey: DCTSRNCETNCNSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 0.79, HBA 6, HBD 1, PSA 85.99, QED 0.66
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cc3c(=O)[nH]c(=O)[nH]c3nc1-2
InChIKey: MABGUQGQPIYNNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.3, ALogP 0.78, HBA 5, HBD 3, PSA 116.94, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: YLQMVIRZBOJBCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.54, ALogP 5.78, HBA 5, HBD 4, PSA 116.83, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccc(F)cc2)n1
InChIKey: YCNRRZMWIXOTRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 500.53, ALogP 5.91, HBA 5, HBD 4, PSA 116.83, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: JVOUEORDOBKEIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.46, ALogP 5.81, HBA 5, HBD 4, PSA 116.83, QED 0.24
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc5ccccc45)c3)c2[nH]1
InChIKey: HOWWYOGTDZIOQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.47, ALogP 4.6, HBA 4, HBD 3, PSA 104.05, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(-c2cc(Cn3cncn3)ccc2C#N)cc1
InChIKey: LQUJSUNXRHKXDU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 2.05, HBA 7, HBD 0, PSA 101.11, QED 0.65
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIKey: ZUTFDMVDCHXOFA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(-c2cc(Cn3cncn3)ccc2C#N)cc1Cl
InChIKey: GKLGJZRIEAIVTC-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.88, ALogP 2.7, HBA 7, HBD 0, PSA 101.11, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(OS(N)(=O)=O)c1
InChIKey: YJPAGZJYDGUEEF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: WFCBAWWBMPFNRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 353.86, ALogP 3.24, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: RGVKBHWXKPSTNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 505.58, ALogP 2.39, HBA 9, HBD 3, PSA 124.97, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccs1
InChIKey: IJAVTPLMQUWYCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.56, ALogP 2.92, HBA 9, HBD 2, PSA 104.74, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccnc1
InChIKey: LWSJQJQMKYBWTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 462.51, ALogP 2.25, HBA 9, HBD 2, PSA 117.63, QED 0.59
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FVOXAVYMKTXHTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 462.51, ALogP 2.25, HBA 9, HBD 2, PSA 117.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cc3c(=O)n(C)c(=O)n(C)c3nc1-2
InChIKey: FTIKXKPOYVUJHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 0.8, HBA 7, HBD 1, PSA 95.22, QED 0.7
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2cnccc2N1
InChIKey: RFPRGIADDZBQOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 0.17, HBA 5, HBD 3, PSA 120.6, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1cnccc1NC(=O)C3
InChIKey: PQTGBRHHAQAHFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 0.19, HBA 7, HBD 1, PSA 98.88, QED 0.64
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ncccc2N1
InChIKey: CKCJYQIHWMMOMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 0.17, HBA 5, HBD 3, PSA 120.6, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ncccc1NC(=O)C3
InChIKey: LETMVVXGKMZTGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 0.19, HBA 7, HBD 1, PSA 98.88, QED 0.64
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3)nc2-c2ccccc2N1
InChIKey: IAKSXYZIQGVUIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.34, ALogP 3.38, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): OC[C@@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZGPLGLWQWPXKAN-YGOYTEALSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 258.15, ALogP 2.07, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): OC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZGPLGLWQWPXKAN-HOTUBEGUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 258.15, ALogP 2.07, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIKey: IDBJDAKGRUHLNJ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.88, ALogP 3.58, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: CEOAOWMHEAOZBA-HTKOBJQYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 309.8, ALogP 1.29, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: UJZZYMQSYZHSBM-DFQHDRSWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 323.82, ALogP 1.68, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1.Cl
InChIKey: LOLWHOALIGLJIA-LDXVYITESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 337.85, ALogP 1.93, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4cccc(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: DCQNUCICWCUOAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.44, ALogP 4.61, HBA 4, HBD 3, PSA 104.05, QED 0.39
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)c2[nH]1
InChIKey: FYKNIPICMCPTJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.41, ALogP 4.47, HBA 4, HBD 3, PSA 104.05, QED 0.42
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(Cl)cc(C(F)(F)F)c4)c3)c2[nH]1
InChIKey: FLEMWQDSBIZWNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.86, ALogP 5.12, HBA 4, HBD 3, PSA 104.05, QED 0.37
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cc(C(F)(F)F)cc(Cl)c4F)c3)c2[nH]1
InChIKey: LVPVUHBLQIKNFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 501.85, ALogP 5.26, HBA 4, HBD 3, PSA 104.05, QED 0.32
Compound (SMILES): N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1Cn1cncn1
InChIKey: WWRCRHIFZODGAF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)cc1Cn1cncn1
InChIKey: POYAIQUYMAXWEF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: QASDJMZDWWGTMO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): N#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIKey: LFBISMVHGUKSPK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 6333 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1
InChIKey: SUSMCLCTMUFHTQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.37, ALogP 1.58, HBA 6, HBD 1, PSA 100.1, QED 0.77
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1O[C@H]1CN1CCCCC1
InChIKey: KGIFCCDXPXCPKK-LEWJYISDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Western blot
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 482.38, ALogP 4.33, HBA 6, HBD 2, PSA 82.68, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KAVYNTVJFQWLDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Western blot
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.31, ALogP 5.15, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KHWGVPOXFZQODO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Western blot
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 467.3, ALogP 5.29, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MIODRZONQPVCRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western blot
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.26, ALogP 5.85, HBA 5, HBD 2, PSA 76.14, QED 0.18
Compound (SMILES): Fc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UIZVCAZCAWZKHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnn(-c4ccc(F)cc4)c3)CC2)cc1
InChIKey: PUWHTHUIKFOAEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 354.4, ALogP 3.47, HBA 4, HBD 0, PSA 24.3, QED 0.72
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: UOYKOEUMKYGXEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki > 6390 nM (pChEMBL 5.193999767303467)
Descriptors: MW 387.31, ALogP 4.5, HBA 4, HBD 0, PSA 24.3, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: LLVBWAXPWVEUSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki > 6390 nM (pChEMBL 5.193999767303467)
Descriptors: MW 382.9, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.67
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: NGKMPQBXVPXPBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.4, ALogP 2.73, HBA 5, HBD 0, PSA 37.19, QED 0.73
Compound (SMILES): Oc1cccc(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: BPNZNQGAIFMNES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 267.37, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
InChIKey: JQTVGMOPYOBVAL-ALFKQNEGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Mcl1 by fluorescence polarization assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
InChIKey: WFBYCFBFDTYHFO-YTLMXASBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein-labeled Bak-BH3 peptide from human Mcl1 by fluorescence polarization assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.61, ALogP 4.66, HBA 7, HBD 1, PSA 88.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccnnc1
InChIKey: BWAPBAYGNOERHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.5, ALogP 1.65, HBA 10, HBD 2, PSA 130.52, QED 0.58
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: HRRNDHFMTPCCMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 519.56, ALogP 2.64, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: ZXONVJJRRBXWDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.54, ALogP 2.55, HBA 9, HBD 3, PSA 142.04, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: DTJDTFBMPVOAPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.58, ALogP 2.22, HBA 9, HBD 3, PSA 133.84, QED 0.45
Compound (SMILES): CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QDYDLDKGDBEEOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.67, ALogP 2.15, HBA 10, HBD 3, PSA 137.08, QED 0.35
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccccc2N1
InChIKey: WTINBRGDWRUTBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.23, ALogP 3.99, HBA 4, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: NNGKQEUOVPXDNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 332.36, ALogP 3.39, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccccc2N1
InChIKey: OROJQWVRCGJACT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.78, ALogP 4.04, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C1Cc2cnc(Nc3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2N1
InChIKey: FGDNDXCDDSSOBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.33, ALogP 3.29, HBA 6, HBD 2, PSA 110.05, QED 0.56
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: OLCKDNOSPFOVAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.69, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OUJBWJOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 272.17, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-OPQQBVKSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.18, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: RMFDASBXQBLDIL-BREBYQMCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 272.18, ALogP 2.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-HEHGZKQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-IOASZLSFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2CD6 by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: LMPJWWHQFZECNH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.1, HBA 4, HBD 2, PSA 72.19, QED 0.54
Compound (SMILES): Cl.N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIKey: ROUCZCAJNRMARO-CJRXIRLBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using tPa (CH3SO2-D-Cha-Gly-Arg-pNA.AcOH) as chromogenic substrate by kinetic photometric assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.92, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4ccccc4)c3)c2[nH]1
InChIKey: VDWCCGNROSAJMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 395.44, ALogP 3.59, HBA 4, HBD 3, PSA 104.05, QED 0.46
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)CCc4ccccc4)c3)c2[nH]1
InChIKey: JJPHTHSTLURPFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 409.47, ALogP 3.63, HBA 4, HBD 3, PSA 104.05, QED 0.43
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2[nH]1
InChIKey: QNTBWJLZXRUYGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 415.86, ALogP 4.1, HBA 4, HBD 3, PSA 104.05, QED 0.46
Compound (SMILES): CN(C)c1cccc(S(=O)(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: IYYKINFHMHJEHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 3.52, HBA 5, HBD 3, PSA 107.29, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1
InChIKey: LGWOEEPFXDCEFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in Sf9 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.35, ALogP 4.8, HBA 4, HBD 3, PSA 96.21, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cccc(Cn3cncn3)c2)cc1Cl
InChIKey: KNULFZXZLBIFJX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.81, ALogP 2.23, HBA 6, HBD 1, PSA 100.1, QED 0.75
Compound (SMILES): N#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: SEAXQWHZPMLSNT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): N#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIKey: JRACOXJZQQMSSK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): N#Cc1ccc(Cn2cncn2)c(-c2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIKey: ZMRBOBGPWBIKDZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: XBKVGIKWABZDMT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.46, ALogP 2.38, HBA 7, HBD 1, PSA 123.89, QED 0.68
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: QZVWTKAQWUQNHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 353.86, ALogP 3.24, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): Fc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: RIOUMSCIDMPQLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 337.4, ALogP 2.73, HBA 5, HBD 0, PSA 37.19, QED 0.73
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn(-c4ccc(F)cc4)nn3)CC2)cc1
InChIKey: SJEKXMROKQEEEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 355.39, ALogP 2.87, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIKey: BZODXCBGNOIHLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 388.3, ALogP 3.9, HBA 5, HBD 0, PSA 37.19, QED 0.68
Compound (SMILES): Oc1ccc(N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1
InChIKey: QOTVTVRIMDVXGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.86, ALogP 2.95, HBA 6, HBD 1, PSA 57.42, QED 0.77
Compound (SMILES): CCCN1CCC(c2cccc(O)c2)CC1
InChIKey: HPUYFCNUROWQBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIKey: DABGEKAEKHHGFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 330.45, ALogP 2.41, HBA 4, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cccc(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: KOPPWFMKOOMORI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 329.47, ALogP 3.47, HBA 3, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCCN1CCN(c2cccc(S(C)(=O)=O)c2)CC1
InChIKey: IIFAQXPNYXJBMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 282.41, ALogP 1.62, HBA 4, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIKey: YGKUEOZJFIXDGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 7521 nM (pChEMBL 5.119999885559082)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: DWZAEMINVBZMHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 615.74, ALogP 3.02, HBA 10, HBD 2, PSA 128.29, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: DARFQBXATOBEAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 641.78, ALogP 3.56, HBA 10, HBD 2, PSA 128.29, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: NNTLLIDAXIUUPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 655.8, ALogP 3.95, HBA 10, HBD 2, PSA 128.29, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)NN1CCCCC1
InChIKey: TWCCZQFICQQJLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 468.56, ALogP 1.73, HBA 9, HBD 2, PSA 107.98, QED 0.68
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ccccc2N1
InChIKey: UJPRBQDQQHDOGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.34, ALogP 3.09, HBA 5, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): O=C1Cc2cnc(Nc3ccc(Br)cc3)nc2-c2ccccc2N1
InChIKey: DALMTQZETHVZCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.23, ALogP 4.14, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1
InChIKey: SWJLVNUYMOUHRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 3.78, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): O=C1Cc2cnc(Nc3cccc(O)c3)nc2-c2ccccc2N1
InChIKey: CCNSBMQGGRYSOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.34, ALogP 3.09, HBA 5, HBD 3, PSA 87.14, QED 0.68
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3Cl)nc2-c2ccccc2N1
InChIKey: UOPUPFLUHAWAOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.78, ALogP 4.04, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2[C@H]3COCC2CC2)cc1Cl
InChIKey: ORUPHFRKUPILCN-WOSRLPQWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.24, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CCCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1
InChIKey: GXWUVPPXUBCALT-SLEUVZQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCCOC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: GXWUVPPXUBCALT-JMSVASOKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 300.23, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.84