lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against p38 cytoplasmic sequence; Reported as mean (variability <15%)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: KRLGQBXIHBDUPS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full length human Nurr1 transfected in HEK293T cells co-transfected with pFR-Luc-NRBE assessed as luciferase activity incubated for 16 hrs by dual-glo luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: BXGWKSJDQKSXDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1801 nM (pChEMBL 5.739999771118164)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: CTILPMYYGZYYLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(/S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PVSWUJNBHHDSMN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.53, ALogP 0.92, HBA 5, HBD 4, PSA 144.71, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor in calf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of ARTD1 (unknown origin)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor in calf
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 expressed in HEK293T cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 188.04
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: IOIGVVYTXMGUFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 3.32, HBA 6, HBD 1, PSA 88.69, QED 0.67
Compound (SMILES): C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: FPQFYIAXQDXNOR-PMRAARRBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.38, ALogP 3.37, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): Cc1ccc(-c2c[nH]nn2)cc1
InChIKey: ZPCIKQLLQORQCV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against manganese activated human methionine aminopeptidase 2
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
InChIKey: AHJKRLASYNVKDZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): Cc1cccc(-c2c[nH]nn2)c1
InChIKey: XQHCBHNLRWLGQS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-MRVPVSSYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins by liquid scintillation counting method
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(Cl)ccc4OC)ccc3n2)CC1
InChIKey: MDIBEHYTUQHTRX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.96, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
InChIKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 28717.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 288.39, ALogP 2.58, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CN[C@@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-QMMMGPOBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins by liquid scintillation counting method
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCCCCCCc1ccc(O)cc1
InChIKey: NTDQQZYCCIDJRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 19004 nM (pChEMBL 4.71999979019165)
Descriptors: MW 206.33, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: ICTXHFFSOAJUMG-SLHNCBLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCOC(=O)c1ccc(O)cc1
InChIKey: QELSKZZBTMNZEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): Oc1ccc(OCc2ccccc2)cc1
InChIKey: VYQNWZOUAUKGHI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 3726 nM (pChEMBL 5.429999828338623)
Descriptors: MW 200.24, ALogP 2.97, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: WWYNJERNGUHSAO-XUDSTZEESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 8647.4 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: IAKOZHOLGAGEJT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.65, ALogP 5.21, HBA 2, HBD 0, PSA 18.46, QED 0.71
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FRQMUZJSZHZSGN-HBNHAYAOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 8.597 nM (pChEMBL 8.069999694824219)
Descriptors: MW 344.5, ALogP 4.08, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UCNVFOCBFJOQAL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 318.03, ALogP 6.19, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QBDSZLJBMIMQRS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.29, ALogP 3.72, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIKey: LXMSZDCAJNLERA-ZHYRCANASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor ligand binding domain expressed in african green monkey COS7 cells co-transfected with Gal4-LBD by luciferase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.58, ALogP 4.85, HBA 5, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIKey: FRCCEHPWNOQAEU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.32, ALogP 5.24, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1
InChIKey: LIYLTQQDABRNRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.17, ALogP 4.92, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: GKDBTHSYQZTDAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 448.35, ALogP 4.81, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: GCKMFJBGXUYNAG-HLXURNFRSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 4.27, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)ncnc12
InChIKey: NJQQVASVGXHRDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.45, ALogP 4.25, HBA 6, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)sc21
InChIKey: WRWZKICFIPWGNY-UHFFFAOYSA-N
Target: DNA polymerase delta catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P28340
Assay: Inhibition of human delta DNA polymerase (95 uL) activity in a solution containg 6.4 mM HEPES (pH 7.5) upon incubation for 12 minutes at 26 degrees C with the compound dissolved in DMSO
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.95, ALogP 3.02, HBA 6, HBD 1, PSA 63.57, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc(NC2CCCC2)c1C#N
InChIKey: JLIDQWKTZPUAMJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against MEK
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.45, ALogP 4, HBA 8, HBD 3, PSA 128.76, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KLGDIFUIQLJAAR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 421.91, ALogP 2.99, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KUPKOIOPQVEAPX-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.9, ALogP 3.9, HBA 5, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SDPNOIGDWTUQEV-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 379.87, ALogP 3.22, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RCVMZVZBCGIKNQ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 438.91, ALogP 2.71, HBA 6, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: CWYUNIAGLBIPIP-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.581 nM (pChEMBL 9.239999771118164)
Descriptors: MW 419.89, ALogP 3.28, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: XVBPEQFOAPLQGK-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 453.88, ALogP 2.66, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)c(C(F)(F)F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DRBHMPWPYAXXIX-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.89, ALogP 3.54, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGFYHTZWPPHNLQ-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.89, ALogP 2.52, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: RPXYGWOWNPRMRE-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 0.856 nM (pChEMBL 9.069999694824219)
Descriptors: MW 480.34, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCOCC4=O)cc3)C(=O)O2)s1
InChIKey: YWRVKEHHSZEJNV-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 415.47, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Br)o1
InChIKey: ITNMNPHEONYWAC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 464.27, ALogP 2.16, HBA 6, HBD 1, PSA 101.32, QED 0.73
Compound (SMILES): Nc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)ccc1N1CCOCC1=O
InChIKey: INLXEGDYWOAZAA-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 0.803 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.9, ALogP 2.1, HBA 7, HBD 2, PSA 114.2, QED 0.67
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
InChIKey: OYFFEZUIIXCYJD-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.93, ALogP 3.3, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Low binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2nccc2C1
InChIKey: LVAZPFMWSRDRRK-LBPRGKRZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: High binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 221.35, ALogP 2.32, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Effective concentration against dopamine D3 receptor
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: UZJAIYJXBYWENR-AREMUKBSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP1 receptor
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 447.49, ALogP 4.34, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OMIMAFBBRNJDDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.56, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: DCVWYSMRLGKIJB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In Vitro Inhibition Assay: A suspension of fission yeast (S. pombe PE1) with a cell density of 3˙10^7 cells/ml was prepared on a freshly grown culture using fresh EMMG (pH 7.4) as modified according to Ehmer et al. (Ehmer, P. B. et al., 1. Steroid. Biochem. Mol. Biol. 81, 173-179 (2002)). 492.5 μl of this cell suspension was admixed with 5 μl of inhibitor solution (50 μM of the compound to be tested in ethanol or DMSO) and incubated at 32 °C. for 15 min. Controls were admixed with 5 μl of ethanol. The enzyme reaction was started by adding 2.5 μl of 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in Ethanol), followed by horizontal shaking at 32 °C. for 6 h. The test was quenched by extracting the sample with 500 μl of EtOAc. After centrifugation (10,000 g, 2 min), the EtOAc phase was removed and evaporated to dryness.
Measurement: IC50 = 558.5 nM (pChEMBL 6.25)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against human cathepsin L
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: ZDEDZSBCUXOIBZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 445.57, ALogP 2.84, HBA 5, HBD 3, PSA 97.26, QED 0.59
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In Vitro Inhibition Assay: A suspension of fission yeast (S. pombe PE1) with a cell density of 3˙10^7 cells/ml was prepared on a freshly grown culture using fresh EMMG (pH 7.4) as modified according to Ehmer et al. (Ehmer, P. B. et al., 1. Steroid. Biochem. Mol. Biol. 81, 173-179 (2002)). 492.5 μl of this cell suspension was admixed with 5 μl of inhibitor solution (50 μM of the compound to be tested in ethanol or DMSO) and incubated at 32 °C. for 15 min. Controls were admixed with 5 μl of ethanol. The enzyme reaction was started by adding 2.5 μl of 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in Ethanol), followed by horizontal shaking at 32 °C. for 6 h. The test was quenched by extracting the sample with 500 μl of EtOAc. After centrifugation (10,000 g, 2 min), the EtOAc phase was removed and evaporated to dryness.
Measurement: IC50 = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory concentration against MAPKAP kinase 2 cytoplasmic sequence; Reported as mean (variability <15%)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Affinity towards cloned Histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Affinity towards cloned Histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Affinity towards cloned Histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Affinity towards cloned Histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Affinity towards cloned Histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Affinity towards cloned Histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to recombinant N-terminal His6-tagged human Nurr1 LBD (362 to 598 residues) expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by ITC method
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: BXGWKSJDQKSXDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 355.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: CTILPMYYGZYYLB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(/S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PVSWUJNBHHDSMN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.53, ALogP 0.92, HBA 5, HBD 4, PSA 144.71, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory activity against 5-hydroxytryptamine 2A receptor in human
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory activity against 5-hydroxytryptamine 2A receptor in human
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 expressed in HEK293T cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 188.04
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 990000 nM (pChEMBL 3)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66