lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c(C)c1
InChIKey: CLQVVBPDAXJGBV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: IPSCUIDJZTXJJO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.61, ALogP 2.87, HBA 7, HBD 2, PSA 78.96, QED 0.65
Compound (SMILES): CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: OYOGQACTFBHTOD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): CCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1
InChIKey: RVIXAJHMKWFIKC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1
InChIKey: POCXNIFHHUXWMU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.49, ALogP 1.66, HBA 6, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cc1ccccc1C(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: PFYPNHSILULSMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1cccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)c1
InChIKey: KHTDXOMKTZIILK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ARHIKEBQUQQYQG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(Cl)c1
InChIKey: GDLSKBDRIIJEHF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1nccs1
InChIKey: SYBPXZBWAAAJAX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.42, ALogP 2.92, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: QLHPJXQAKQNIOE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2CCc2ccccc21
InChIKey: WDADGFYGRSIPGG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2COc2ccc(F)cc21
InChIKey: CRKSLOZUCXTFQG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.43, ALogP 3.54, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)COC)cc2)c(=O)n1CC
InChIKey: NIYMJRDDNSYXBD-SRDSUALGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.49, ALogP 0.6, HBA 9, HBD 2, PSA 122.45, QED 0.59
Compound (SMILES): CC(Nc1ncc(C#N)c(OCC2CCCCO2)n1)c1ccccc1
InChIKey: LUTZKGPIPXGJOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.41, ALogP 3.47, HBA 6, HBD 1, PSA 80.06, QED 0.87
Compound (SMILES): CCCN(CC1CC1)c1nc(NCc2ccc3c(c2)OCO3)ncc1C#N
InChIKey: YKKZIVOCUDNMCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.44, ALogP 3.32, HBA 7, HBD 1, PSA 83.3, QED 0.77
Compound (SMILES): O=C1C(C2=C3C(=Nc4ccccc43)/C(=C\c3ccc(O)cc3)C2=O)=C2C(=Nc3ccccc32)/C1=C\c1ccc(O)cc1
InChIKey: CGZKSPLDUIRCIO-RPCRKUJJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.57, ALogP 6.81, HBA 6, HBD 2, PSA 99.32, QED 0.28
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: FHFLXKUKCSDMLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.21, ALogP 1.56, HBA 5, HBD 1, PSA 113.17, QED 0.39
Compound (SMILES): Nc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
InChIKey: XSOKAUVTVVRPLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 278.31, ALogP 3.18, HBA 5, HBD 3, PSA 84.06, QED 0.51
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3Cl)CC2)cc1)C(=O)O
InChIKey: VXPOGOZJNPRXID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 429.94, ALogP 4.54, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIKey: DORWILXWIYVQKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.5, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)O
InChIKey: OKFKMKHSDAABJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.5, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)O
InChIKey: WSRNUWPUHUILDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 463.5, ALogP 4.91, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): COCc1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: GRZRYDAHZHCAFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 363.46, ALogP 4.34, HBA 3, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): COc1ccc2cc(-c3cccc(C=O)c3)cc(CCNC(C)=O)c2c1
InChIKey: UPVFDHUOFQXFQX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 347.41, ALogP 4.01, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COC(=O)c1cccc(-c2cc(CCNC(C)=O)c3cc(OC)ccc3c2)c1
InChIKey: VADTZBHHWHUOCA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 377.44, ALogP 3.98, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3cccc(C(=O)O)c3)cc(CCNC(C)=O)c2c1
InChIKey: FEMYGWCVZJKDNV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 363.41, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3cccc(CBr)c3)cc(CCNC(C)=O)c2c1
InChIKey: RAMUUOBCITZZIE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.33, ALogP 5.09, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: PHOWNTQCWGWFEX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 339.44, ALogP 4.89, HBA 3, HBD 0, PSA 21.06, QED 0.5
Compound (SMILES): Cc1ccccc1CN(Cc1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: DMZXELTUPUGCBU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 353.47, ALogP 5.2, HBA 3, HBD 0, PSA 21.06, QED 0.48
Compound (SMILES): Clc1ccccc1CN(Cc1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: AFNOTNUJWWGNFE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.89, ALogP 5.54, HBA 3, HBD 0, PSA 21.06, QED 0.44
Compound (SMILES): Fc1ccccc1CN(Cc1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: HDUGLCAGKOHHPJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 357.43, ALogP 5.03, HBA 3, HBD 0, PSA 21.06, QED 0.48
Compound (SMILES): Cc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: FZIDDCNWRAVYCY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.47, ALogP 5.2, HBA 3, HBD 0, PSA 21.06, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
InChIKey: DSAAXKNXXOMQNQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.35, ALogP 2.37, HBA 6, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): CCOC(=O)c1sc2nc(C)n(N)c(=O)c2c1C
InChIKey: CXBRHOAOLFTBPG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.31, ALogP 0.97, HBA 7, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): C[C@H](Nc1cc2c(-c3ccccc3)noc2cn1)c1ccccc1
InChIKey: RLARTPHANIERPF-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.38, ALogP 5.06, HBA 4, HBD 1, PSA 50.95, QED 0.57
Compound (SMILES): Cc1cccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)c1
InChIKey: RMKFZACOOVWLAE-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.4, ALogP 5.37, HBA 4, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): Cc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1
InChIKey: OKIPMNUDSPZOMT-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 329.4, ALogP 5.37, HBA 4, HBD 1, PSA 50.95, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)c1
InChIKey: CYRHCHWHTHQZAV-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.43, ALogP 5.68, HBA 4, HBD 1, PSA 50.95, QED 0.52
Compound (SMILES): C[C@H](Nc1cc2c(-c3cccc(Cl)c3)noc2cn1)c1ccccc1
InChIKey: CQYPOADQLJEUBB-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.82, ALogP 5.72, HBA 4, HBD 1, PSA 50.95, QED 0.51
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2ccccc12
InChIKey: ZRADTVPEZAWXOT-OWVAZHOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP -0.63, HBA 6, HBD 5, PSA 119.25, QED 0.51
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2ccccc2c1
InChIKey: FANYWVRVEKFHBJ-OWVAZHOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.34, ALogP -0.63, HBA 6, HBD 5, PSA 119.25, QED 0.51
Compound (SMILES): c1ccc(Oc2ncccc2COCCN2CCCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: AFRRMVBYOMNLHN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.59, ALogP 4.24, HBA 7, HBD 0, PSA 56.29, QED 0.43
Compound (SMILES): c1ccc(Oc2ncccc2-c2noc(CN3CCCN(CC4COc5ccccc5O4)CC3)n2)cc1
InChIKey: YWALOGYVALOLTL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 499.57, ALogP 4.27, HBA 9, HBD 0, PSA 85.98, QED 0.37
Compound (SMILES): CN1C(=O)c2ccccc2C(CNC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: HKIDSMNVQATMCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human glycine transporter 1 transfected in Flp-inTM-CHO
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 3.09, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c2sc(C(N)=O)[n+]([O-])c2c1
InChIKey: FKRBAXZAJBBIAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.22, ALogP 0.41, HBA 6, HBD 1, PSA 136.96, QED 0.36
Compound (SMILES): CNc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
InChIKey: VWJOTIHLTSPRPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 292.34, ALogP 3.63, HBA 5, HBD 3, PSA 70.07, QED 0.64
Compound (SMILES): N#Cc1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: QEADTFDNZKZTBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 289.19, ALogP 2.33, HBA 5, HBD 0, PSA 93.87, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc2c1sc(O)[n+]2[O-]
InChIKey: KDAJCPTXPJEYIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 280.18, ALogP 2.17, HBA 5, HBD 1, PSA 90.31, QED 0.37
Compound (SMILES): O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCC1
InChIKey: RYVNGNMKKJXKQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 361.3, ALogP 2.7, HBA 5, HBD 0, PSA 90.39, QED 0.36
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(F)cc3)CC2)cc1)C(=O)O
InChIKey: KFVSCFDCFVZILC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.49, ALogP 4.03, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)O
InChIKey: ZEQYJIZWUVJHMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.53, ALogP 3.9, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)O
InChIKey: JRLWFORAFTYECE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 425.53, ALogP 3.9, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)O
InChIKey: TUWOUVIQRZQVNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 425.53, ALogP 3.9, HBA 5, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3cccc(N)c3)cc(CCNC(C)=O)c2c1
InChIKey: RUYDBTKHRKQOLY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 334.42, ALogP 3.78, HBA 3, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3cccc(NC(C)=O)c3)cc(CCNC(C)=O)c2c1
InChIKey: PPJMVPWWJVCZKD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 376.46, ALogP 4.15, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): Clc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: AQTHISXTNMUQFG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.89, ALogP 5.54, HBA 3, HBD 0, PSA 21.06, QED 0.44
Compound (SMILES): Fc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: WUHJWXFYWWCLJI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.43, ALogP 5.03, HBA 3, HBD 0, PSA 21.06, QED 0.48
Compound (SMILES): COc1ccccc1CN(Cc1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: WDEPUHQRWNQCJL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.47, ALogP 4.9, HBA 4, HBD 0, PSA 30.29, QED 0.46
Compound (SMILES): COc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: CVVGXIAYFOYHIS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.47, ALogP 4.9, HBA 4, HBD 0, PSA 30.29, QED 0.46
Compound (SMILES): Clc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)c(Cl)c1
InChIKey: DDKYFNPCNDXBIA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.33, ALogP 6.2, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): COc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1OC
InChIKey: IDWMLMNMILZSML-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 4927 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.43, ALogP 5.08, HBA 6, HBD 1, PSA 69.41, QED 0.51
Compound (SMILES): C[C@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1
InChIKey: DAAGOCSHXCDWDY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 359.39, ALogP 4.79, HBA 6, HBD 1, PSA 69.41, QED 0.56
Compound (SMILES): C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCCO)c3)noc2cn1)c1ccccc1
InChIKey: MMGKIHLBFPJYJL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 407.9, ALogP 5.64, HBA 5, HBD 2, PSA 71.18, QED 0.41
Compound (SMILES): C[C@H](Nc1cc2c(-c3cc(Cl)cc(CCC(N)=O)c3)noc2cn1)c1ccccc1
InChIKey: KVJXBCZPOFTDAU-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 420.9, ALogP 5.13, HBA 5, HBD 2, PSA 94.04, QED 0.43
Compound (SMILES): C[C@H](Nc1cc2c(Cc3ccccc3)noc2cn1)c1ccccc1
InChIKey: BOJMKEOOGVQEAQ-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.4, ALogP 4.99, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: QRXBDPYWCAAAAI-WWHASAIZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: OEWLGQKSTDZKFN-WWHASAIZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibitor constant was measured against Liver phosphorylase b in rat
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JSBCZGSPFATCOV-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 326.31, ALogP -2.07, HBA 7, HBD 6, PSA 148.35, QED 0.37
Compound (SMILES): O=C(NC(=O)c1cccc2ccccc12)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VEHFJUDJKOIMSO-OWVAZHOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.37, ALogP -0.92, HBA 7, HBD 6, PSA 148.35, QED 0.41
Compound (SMILES): O=C(NC(=O)c1ccc2ccccc2c1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CWTXJPICSREUOK-OWVAZHOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.37, ALogP -0.92, HBA 7, HBD 6, PSA 148.35, QED 0.41
Compound (SMILES): O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-QHCPKHFHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): O=C(NCCN1CCCN(C[C@@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-HSZRJFAPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(CC)cc3)CC2)cc1)C(=O)O
InChIKey: CRGMTMNRXFVMLF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 423.55, ALogP 4.45, HBA 4, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CCCc1ccc(C2=CCN(CCOc3ccc(CC(OCC)C(=O)O)cc3)CC2)cc1
InChIKey: HTOLVGPPGULDBD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.58, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.51
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3Cl)CC2)cc1)C(=O)O
InChIKey: SSJHLUNKPQNOJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)O
InChIKey: APDFSHNXNLFEDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): Fc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)c(F)c1
InChIKey: JFWBHHDDMBDKHF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.42, ALogP 5.17, HBA 3, HBD 0, PSA 21.06, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc(Cl)cc2Cl)n2ccnc2)cc1
InChIKey: VLXASESXHIWYSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.34, ALogP 5.83, HBA 3, HBD 0, PSA 21.06, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccs2)n2ccnc2)cc1
InChIKey: BVIIVTMCMYAPGM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.48, ALogP 4.58, HBA 4, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: XZXXVBGMNVOZHY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.56, ALogP 6.87, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: BHZGAVDQPKAVLD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.45, ALogP 5.58, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)cnn12
InChIKey: QREJYNHOWPZSSW-UHFFFAOYSA-N
Target: Transketolase (SINGLE PROTEIN), Homo sapiens
UniProt: P29401
Assay: Inhibition of human recombinant transketolase expressed in Escherichia coli
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.79, ALogP 3.93, HBA 3, HBD 1, PSA 50.16, QED 0.62
Compound (SMILES): C[C@H](Nc1cc2c(-c3cccs3)noc2cn1)c1ccccc1
InChIKey: HMLWZSKONNDQRL-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 3007 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.4, ALogP 5.12, HBA 5, HBD 1, PSA 50.95, QED 0.57
Compound (SMILES): Cc1cscc1-c1noc2cnc(N[C@@H](C)c3ccccc3)cc12
InChIKey: QNYZHMLWZSRWRH-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 335.43, ALogP 5.43, HBA 5, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): CC1CCCCC1c1noc2cnc(N[C@@H](C)c3ccccc3)cc12
InChIKey: RRBCORZOVOSGLG-CKDBGZEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 5689 nM (pChEMBL 5.25)
Descriptors: MW 335.45, ALogP 5.69, HBA 4, HBD 1, PSA 50.95, QED 0.67
Compound (SMILES): C[C@H](Nc1cc2c(C3CCCN(CCC(N)=O)C3)noc2cn1)c1ccccc1
InChIKey: ZOIMQOAMAULHEL-MYJWUSKBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human Plk1
Measurement: IC50 = 7479 nM (pChEMBL 5.130000114440918)
Descriptors: MW 393.49, ALogP 3.45, HBA 6, HBD 2, PSA 97.28, QED 0.64
Compound (SMILES): OC[C@H]1O[C@]2(ON=C(c3ccccc3)S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BDDBEOZZUSMPQL-HMUNZLOLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 313.33, ALogP -0.76, HBA 8, HBD 4, PSA 111.74, QED 0.57
Compound (SMILES): OC[C@H]1O[C@]2(ON=C(c3ccc(F)cc3)S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VTMQYLNAVSIEKQ-HMUNZLOLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.32, ALogP -0.62, HBA 8, HBD 4, PSA 111.74, QED 0.57
Compound (SMILES): COc1ccc(C2=NO[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1
InChIKey: IRWZBGNDKQQJKD-DIACKHNESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.36, ALogP -0.75, HBA 9, HBD 4, PSA 120.97, QED 0.57
Compound (SMILES): OC[C@H]1O[C@]2(ON=C(c3ccc4ccccc4c3)S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IQKNJVIEMDQQQX-GAGVYUBLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.39, ALogP 0.39, HBA 8, HBD 4, PSA 111.74, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc3ccccc3o2)cc1
InChIKey: XLEXDXOZTVTOAH-FMIVXFBMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 fibril formation by thioflavin T formation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 263.34, ALogP 4.67, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): COc1ccc2oc(/C=C/c3ccc(N(C)C)cc3)cc2c1
InChIKey: XGPSYXJUIDXLGU-RMKNXTFCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta42 fibril formation by thioflavin T formation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.37, ALogP 4.68, HBA 3, HBD 0, PSA 25.61, QED 0.7
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12
InChIKey: OGKYMFFYOWUTKV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P81123
Assay: Inhibition of rabbit skeletal muscle CK1delta by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.76, ALogP 1.13, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)N(CCNC(=O)CNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CC(=O)NCC(=O)O
InChIKey: WFEDWNILKARZCX-PNCMYRLBSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to Lck assessed as photolabeling efficiency by Western blot analysis
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 970.08, ALogP -0.75, HBA 15, HBD 9, PSA 330.93, QED 0.02
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)N(CCNC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CC(=O)NCC(=O)O
InChIKey: ZSRYIZPNHZDONT-BEVJZRIFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to Lck assessed as photolabeling efficiency by Western blot analysis
Measurement: EC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 1000.11
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)N(CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CC(=O)NCC(=O)O
InChIKey: YANRNNNERYTNDQ-SELUKLFFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to Lck assessed as photolabeling efficiency by Western blot analysis
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 1042.15
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)N(CCNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CC(=O)NCC(=O)O
InChIKey: KOSIGNLETMJAJF-OBYUXVPZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by luciferase based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1010.15
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)N(CCNC(=O)CCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CC(=O)NCC(=O)O
InChIKey: VWTGYOBPNVYLFA-DUYYXBPXSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to Lck assessed as photolabeling efficiency by Western blot analysis
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 998.14, ALogP 0.03, HBA 15, HBD 9, PSA 330.93, QED 0.02
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FLALJSHQEQFXKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 439, ALogP 4.59, HBA 4, HBD 1, PSA 44.27, QED 0.65
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC(c2ccc3ccccc3c2)CC1
InChIKey: LSWHUTHYJLFYOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.55, ALogP 4.56, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC(c2cccc3ccccc23)CC1
InChIKey: CZSXWHMEOJQFOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.55, ALogP 4.56, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CN(CCN1CCCCC1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: XOZIOSPHJVIAMM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of (R)-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.49, ALogP 3.4, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cc(Cl)ccc3Cl)CC2)cc1)C(=O)O
InChIKey: REVYCIWOXCOREK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O
InChIKey: MVHULWQPOJDEDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O
InChIKey: MVHULWQPOJDEDT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cc(Cl)cc(Cl)c3)CC2)cc1)C(=O)O
InChIKey: RYFMZOIYIHSKGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV-1 by co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOCc1nnc(-c2ccc(OCC)c(C)c2)n1-c1ccc(OC)nc1
InChIKey: CMWAFGVDYAWHSS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.44, ALogP 3.58, HBA 7, HBD 0, PSA 71.29, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccccc2)cc1
InChIKey: OGJGORGHNVKREA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.53, ALogP 2.75, HBA 6, HBD 2, PSA 117.17, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nnc(C)n2-c2ccc(OC)nc2)cc1C
InChIKey: PRGZEIMZQNQYBW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 324.38, ALogP 3.35, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1C
InChIKey: HODSROBGYRTOID-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.41, ALogP 3.19, HBA 7, HBD 0, PSA 71.29, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1C(F)(F)F
InChIKey: KWPBSKAFUYISRJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.38, ALogP 3.9, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): CN(C)Cc1cc(F)ccc1Oc1ccc([S+](C)[O-])cc1
InChIKey: HQGXPNMHFCEADD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.39, ALogP 3.42, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CN(C)Cc1cc(F)ccc1Oc1ccc(S(C)(=O)=O)cc1
InChIKey: RYIXYUUYHMXXJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.39, ALogP 3.08, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CSc1ccc(Oc2ccc(C)cc2CN(C)C)cc1
InChIKey: IXKQQWWJUVKHPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 287.43, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1ccc(Oc2ccc(SC)cc2)c(CN(C)C)c1
InChIKey: WOCZQLIXSZXEQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 303.43, ALogP 4.27, HBA 4, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CSc1ccc(Oc2ccncc2CN(C)C)cc1
InChIKey: CVDHAWLECKGZLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 274.39, ALogP 3.66, HBA 4, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CSc1ccc(Oc2ccncc2CN(C)C)cc1C
InChIKey: YWAXOJLHZNKDJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 288.42, ALogP 3.97, HBA 4, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): Cc1ccccc1CC(Cc1ccc(-c2ccccc2)cc1)n1ccnc1
InChIKey: FLMGBBBLMSRRNE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 352.48, ALogP 5.89, HBA 2, HBD 0, PSA 17.82, QED 0.42