lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1COc2ccccc2O1
InChIKey: AHPDUNOUPJAHEV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71461 nM (pChEMBL 4.145999908447266)
Descriptors: MW 290.71, ALogP 2.51, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCN(CC)c1ccc(/C=C2\SC(N)=NC2=O)cc1
InChIKey: MMEQBAAOGVIZST-XFXZXTDPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 6015 nM (pChEMBL 5.21999979019165)
Descriptors: MW 275.38, ALogP 2.46, HBA 4, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1COc2ccccc2O1
InChIKey: AHPDUNOUPJAHEV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71461 nM (pChEMBL 4.145999908447266)
Descriptors: MW 290.71, ALogP 2.51, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N3CCC[C@@H]3C(=O)O)c(C)c2oc1=O
InChIKey: CILMVYLOUANTLX-CQSZACIVSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.38, ALogP 2.17, HBA 5, HBD 1, PSA 97.05, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(O)c(OC)c4)CC3)ccc21
InChIKey: JKKFBAUOTAGHQL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.59, ALogP 4.86, HBA 6, HBD 1, PSA 50.1, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccccn1
InChIKey: QOFCOGQIXMTECV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.32, ALogP 3.74, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O
InChIKey: YODWGXJRYRIPJU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.46, ALogP 3.58, HBA 5, HBD 2, PSA 103.08, QED 0.58
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: KQYVJLHALFRAKQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.53, ALogP 3.03, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: PXKIMCBGPGIVMV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.73, ALogP 1.52, HBA 5, HBD 1, PSA 72.7, QED 0.92
Compound (SMILES): COc1ccc(OC)c(C2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1
InChIKey: DPODYPQPTDQRSR-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 524.8, ALogP 6.26, HBA 4, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2nccnc2c1
InChIKey: GPGPYGOXHDTQPZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.36, ALogP 1.38, HBA 5, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S.c1ccncc1
InChIKey: XYPUTIQTFCMVBX-ZDCVYKBASA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 507.68
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NCCc2ccccc2)c1
InChIKey: HOFANOOJUWSYHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.44, ALogP 2.55, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1N1CCOCC1
InChIKey: MWXMCPKBDFXORT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.3, ALogP 3.21, HBA 5, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1
InChIKey: NYBIFSCNISUBHK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.56, ALogP 3.25, HBA 7, HBD 1, PSA 107.73, QED 0.48
Compound (SMILES): CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: HGFQHAILCXWLNH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.37, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCOc1ccc(-c2csc(NC(=O)CSC3=NC(=O)CN3C(C)=O)n2)c2ccccc12
InChIKey: YDCLNHXHJWVQFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.56, ALogP 3.78, HBA 7, HBD 1, PSA 100.96, QED 0.59
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: HDZLAVLCJJTXIJ-PZXDNKHOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 19324.75 nM (pChEMBL 4.710000038146973)
Descriptors: MW 323.4, ALogP 2.9, HBA 5, HBD 1, PSA 70.75, QED 0.64
Compound (SMILES): Cc1c(C(=O)O)oc2c3c(ccc12)OCCO3
InChIKey: RTXAOGGOJFFPHZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.21, ALogP 2.21, HBA 4, HBD 1, PSA 68.9, QED 0.82
Compound (SMILES): CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(C(=O)OC)cc2)n1
InChIKey: ZFJAXQZXOUWQPC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.28, ALogP 2.58, HBA 6, HBD 2, PSA 85.25, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(C)ccc2C)cc1
InChIKey: VDIDWYVYQADTCC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.3, ALogP 3.16, HBA 2, HBD 0, PSA 14.16, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2)cn1
InChIKey: XNTUIWIKFGPDFS-CCEZHUSRSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.27, ALogP 3.62, HBA 4, HBD 1, PSA 74.28, QED 0.61
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(C(C)C)nc3oc2c1
InChIKey: GZPJMVWCLLSMGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.37, ALogP 3.28, HBA 7, HBD 0, PSA 87.47, QED 0.52
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCN(c3ccccc3F)CC2)n1
InChIKey: AKXNIYXCYNMVJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.47, ALogP 2.67, HBA 8, HBD 2, PSA 92.43, QED 0.64
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N(C)C)nc32)cc1
InChIKey: RDFSQDHZZOIPQG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.45, ALogP 2.98, HBA 8, HBD 0, PSA 73.14, QED 0.54
Compound (SMILES): O=C(NC1CCCC1)c1csc2c1CCCC2
InChIKey: OQAJXJSAWFWGSM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 249.38, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1=NNC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: NYSNWKVZPJLWBH-WQRHYEAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.37, ALogP 3.57, HBA 4, HBD 1, PSA 59.28, QED 0.74
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCc5ccccc5C4)C3)ccc21
InChIKey: AYRWCTAUPNUBNM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 455.54, ALogP 2.12, HBA 6, HBD 0, PSA 92.83, QED 0.6
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccc(C)cc2s1
InChIKey: MUKBPRBVDLIBBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.54, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CCc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1
InChIKey: CJEDLMXRLJJSQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.46, ALogP 4.97, HBA 6, HBD 0, PSA 55.99, QED 0.29
Compound (SMILES): CC(C)NC1=NN=C(c2cccs2)C(CC(=O)O)S1
InChIKey: KJDOLLRDIKVSEZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.41, ALogP 2.4, HBA 6, HBD 2, PSA 74.05, QED 0.89
Compound (SMILES): COc1ccc(C2Oc3c(I)c(OC)cc(OC)c3CC2O)cc1OC
InChIKey: VTUMIISWLFIURS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.28, ALogP 3.36, HBA 6, HBD 1, PSA 66.38, QED 0.67
Compound (SMILES): C1=C(CCNc2nnnn2-c2ccccc2)CCCC1
InChIKey: SREKFVYWFHWCJD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.35, ALogP 2.96, HBA 5, HBD 1, PSA 55.63, QED 0.85
Compound (SMILES): Fc1ccc(C2=CC(c3ccc(F)cc3)n3c(nc4ccccc43)N2)cc1
InChIKey: HHEHXCXJKKFDMR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.38, ALogP 5.37, HBA 3, HBD 1, PSA 29.85, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc2c(c1)NCC1CCCN21
InChIKey: CYHAERRXOYRCDH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.24, ALogP 3.1, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)O
InChIKey: RAFGELQLHMBRHD-IFNPSABLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.51, ALogP 5.81, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIKey: CVOGRKVAKPBLDP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.44, ALogP 1.12, HBA 7, HBD 1, PSA 101.49, QED 0.81
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc12
InChIKey: CNZCUBGXCPSQAO-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.57, ALogP 4.4, HBA 6, HBD 0, PSA 80.23, QED 0.42
Compound (SMILES): N#Cc1nc(-c2cccc(Cl)c2)oc1NCc1cccnc1
InChIKey: SKODCWPAHUAJJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.74, ALogP 3.87, HBA 5, HBD 1, PSA 74.74, QED 0.79
Compound (SMILES): c1nc(NCCN2CCOCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: WCSKSSNIVMDLSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 2.77, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): CN(Cc1ccon1)Cc1cn(C)nc1-c1cccc(Cl)c1
InChIKey: PSHAZEOOQZRSFP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.79, ALogP 3.36, HBA 5, HBD 0, PSA 47.09, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: HPLUYJOCUCXWLK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 307.76, ALogP 3.02, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(c5cccc(Oc6ccccc6)c5)C(=O)[C@H]4CC[C@@H]23)cc1
InChIKey: WGIHSHKOZSXZBI-VVPRXLDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.64, ALogP 4.03, HBA 9, HBD 3, PSA 146.99, QED 0.27
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIKey: XTCBGBUZHROKHP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4051 nM (pChEMBL 5.389999866485596)
Descriptors: MW 527.53, ALogP 4.37, HBA 8, HBD 2, PSA 114.46, QED 0.27
Compound (SMILES): Cc1nc(SCc2nc3ccccc3[nH]2)c2oc3ccccc3c2n1
InChIKey: FSHFRKKIBVABAJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.42, ALogP 4.85, HBA 5, HBD 1, PSA 67.6, QED 0.37
Compound (SMILES): CSC1=N/C(=C\c2ccc(C)o2)C(=O)S1
InChIKey: RYYQSYCYNQWETF-YVMONPNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 239.32, ALogP 2.92, HBA 5, HBD 0, PSA 42.57, QED 0.71
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: YYVASTQFSXAUPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.71, ALogP 3.86, HBA 2, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: FUAVTAZQSFGXPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 3.82, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCc3ccco3)no2)c1
InChIKey: VLTZRGPEWQWHCK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.3, ALogP 2.87, HBA 5, HBD 1, PSA 77.5, QED 0.78
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: BKYJKWFYEDIXAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.44, ALogP 3.48, HBA 6, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3cccnc3)CC2)cc1
InChIKey: OHRLLFQLPPBPMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.57, ALogP 3.65, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CC1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCc3ccco3)c2C#N)C1
InChIKey: SDBYKVFCYXCLGP-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9066 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.53, ALogP 4.75, HBA 7, HBD 2, PSA 104.36, QED 0.5
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(N(C)C)cc1
InChIKey: XZVOLWIQKPPFRO-KOSHJBKYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.51, ALogP 3.38, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)C(Cl)c1ccccc1
InChIKey: IMVSMUOZFQLCDA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.82, ALogP 4.21, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: LGGOFPMWMXXCQN-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.33, ALogP 3.57, HBA 5, HBD 0, PSA 76.82, QED 0.7
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: OQWHSZPEZYYCPL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 258.28, ALogP 2.88, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccco1)Sc1nc2ccccc2s1
InChIKey: UOZULYVTECBXNM-DHZHZOJOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.37, ALogP 4.55, HBA 5, HBD 0, PSA 49.82, QED 0.52
Compound (SMILES): CN(C)c1ccc(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: UFUVUQIUKDPGPJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.54, ALogP 3.98, HBA 3, HBD 2, PSA 65.2, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: AMPBXPOTWKUQNI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.49, ALogP 4.82, HBA 4, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)c2ccccc2)cc1
InChIKey: SNBWLODWSIALSV-AWEZNQCLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.41, ALogP 3.46, HBA 3, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCN(c4ccccc4F)CC3)ccc21
InChIKey: QTKIUHCKGRADSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.45, ALogP 2.74, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(Br)o3)ccc2[nH]1
InChIKey: HHRZLCMZKGROLH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.19, ALogP 3.76, HBA 2, HBD 2, PSA 58.03, QED 0.77
Compound (SMILES): Cc1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12
InChIKey: XKNGOLWHSIGRGY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.28, ALogP 4.12, HBA 3, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)N1CCCc2ccccc21
InChIKey: PKZDUEUZDLPGLZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.45, ALogP 4.45, HBA 5, HBD 0, PSA 59.23, QED 0.39
Compound (SMILES): Cc1ccccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O
InChIKey: UGTRUBJKEDFXDX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.51, ALogP 2.4, HBA 5, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CCc1cccc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIKey: ZNEXSIVDQYIJNY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.43, ALogP 5.12, HBA 3, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1
InChIKey: JLGNOXFDWZKPHI-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 312.4, ALogP 2.96, HBA 6, HBD 1, PSA 65.96, QED 0.58
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(C(=O)Cc3cccs3)CC2)c1C
InChIKey: SVXWHTCYQUGEHS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.46, ALogP 1.69, HBA 7, HBD 0, PSA 66.63, QED 0.71
Compound (SMILES): CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
InChIKey: SJWWTRQNNRNTPU-ABBNZJFMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4R (unknown origin) by camp reporter assay
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 658.92, ALogP 8.69, HBA 6, HBD 2, PSA 96.36, QED 0.08
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2OC)c(OC)c1
InChIKey: FCVUILRQHAJGTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.34, ALogP 2.64, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): COc1ccc(C2CC(=O)N(CCCN(C)CCc3ccc(OC)c(OC)c3)C2)cc1.O=C(O)C(=O)O
InChIKey: LVZUREQDXPLVHN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 426.56, ALogP 3.59, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21
InChIKey: VMIMHZMKOSBELS-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.39, ALogP 2.78, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): CCCCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: BQUDAHXTIIIYOQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.41, ALogP 4.51, HBA 5, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Brc1ccc(C2=NN=C(c3ccncc3)c3ccccc3N2)cc1
InChIKey: KKOZHSMQVKLLFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.25, ALogP 4.47, HBA 4, HBD 1, PSA 49.64, QED 0.72
Compound (SMILES): CCCCN(C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)c1ccccc1
InChIKey: QFZLOAGOXQMLCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.44, ALogP 4.26, HBA 3, HBD 1, PSA 62.4, QED 0.76
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)c1
InChIKey: WYGOXTNSMJHDGA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.43, ALogP 4.49, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: QLENBHULDZNUJW-BQYQJAHWSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  20153 nM (pChEMBL 4.696000099182129)
Descriptors: MW 286.36, ALogP 3.11, HBA 3, HBD 2, PSA 54.27, QED 0.67
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: CUNUNCZOZYNBKG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.87, ALogP 5.38, HBA 6, HBD 1, PSA 81.16, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIKey: XYGZNIPFMPIBAH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 473.5, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=P(O)(CCc1ccncc1)CN1CCCCC1
InChIKey: FYAYTBAFXQVMEE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.3, ALogP 2.34, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCNC(C)=O)c2ccccc23)cc1
InChIKey: FBOPHOLMFLYCLT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.51, ALogP 2.22, HBA 8, HBD 2, PSA 118.35, QED 0.42
Compound (SMILES): N#Cc1nc(COc2ccccc2F)oc1NCc1ccc(F)cc1
InChIKey: MGDAYNLSMTZVMD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.32, ALogP 4.02, HBA 5, HBD 1, PSA 71.08, QED 0.73
Compound (SMILES): Cc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: MOBMYMHZBSTZQV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.32, ALogP 2.15, HBA 5, HBD 1, PSA 60.91, QED 0.68
Compound (SMILES): O=C(NCCOC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1
InChIKey: HMGQRJYSHFTTRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.31, ALogP 4.16, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl
InChIKey: LTYDTUSBEKFFJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.11, ALogP 4.13, HBA 4, HBD 0, PSA 65.14, QED 0.61
Compound (SMILES): COCCn1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O
InChIKey: NVGNHZBTOISYOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.42, ALogP 2.71, HBA 8, HBD 0, PSA 83.56, QED 0.36
Compound (SMILES): O=S(=O)(NCCC(c1ccc(F)cc1)c1ccco1)c1ccccc1
InChIKey: SAMQDOBRDGVNQR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.42, ALogP 3.92, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: FAERUUZJIOUZJM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.55, ALogP 3.71, HBA 7, HBD 2, PSA 107.08, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccco3)n2)sc(C)c1C
InChIKey: LTTJVSIBFUEAIY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.49, ALogP 3.65, HBA 8, HBD 2, PSA 110.11, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1
InChIKey: WFKRHGQRBKQHPT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.57, ALogP 3.35, HBA 6, HBD 0, PSA 80.06, QED 0.68
Compound (SMILES): CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1
InChIKey: DIJINQOLOLKGCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.51, ALogP 2.45, HBA 6, HBD 2, PSA 123.39, QED 0.56
Compound (SMILES): CCOP(=O)(c1ccccc1)c1nc(-c2ccccc2C)oc1NCc1ccccc1
InChIKey: AHRLPBBRKHDSLN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.46, ALogP 5.53, HBA 5, HBD 1, PSA 64.36, QED 0.37