lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C(/O)COc1ccccc1)c1nc2ccccc2s1
InChIKey: PZQDXJDKTYRXMJ-SQFISAMPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.36, ALogP 4.17, HBA 5, HBD 1, PSA 66.14, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1
InChIKey: AERQEOQNVDDRES-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 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 334.4, ALogP 2, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CSCCC(C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
InChIKey: DGRZESHMUBNKJP-NXTZNYOFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.57, ALogP 3.83, HBA 4, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): COc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1
InChIKey: DKXVBJMMWUXFQZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.34, ALogP 3.03, HBA 7, HBD 1, PSA 78, QED 0.61
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N(CCc1ccccc1)Cc1ccco1
InChIKey: RGPUOGZOSNVBFI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.58, ALogP 3.95, HBA 4, HBD 0, PSA 70.83, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)ccc1-n1cnnn1
InChIKey: YPBMVOYVDWCCIU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 484.63, ALogP 2.46, HBA 7, HBD 1, PSA 110.08, QED 0.7
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccco3)C(C)C)cc2c1
InChIKey: CUDOUIAIWJGDDV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.38, ALogP 3.59, HBA 5, HBD 1, PSA 75.8, QED 0.77
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)c1
InChIKey: XLISJJKHAGBTQD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.95, ALogP 4.83, HBA 5, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1
InChIKey: UFHIKIRJDJKPHG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 2.61, HBA 4, HBD 0, PSA 64.17, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2)c(C#N)c(S)n1
InChIKey: SOTKVCNAYQJPMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.3, ALogP 3.22, HBA 3, HBD 1, PSA 36.68, QED 0.76
Compound (SMILES): CC(=O)O.COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: RVDNVOIMMVZFMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): CCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: WOGVENODNQXLHH-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.45, ALogP 5.1, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(CCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)o1
InChIKey: HAZZYVUKHPGXEU-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 452.97, ALogP 5.34, HBA 6, HBD 1, PSA 72.95, QED 0.37
Compound (SMILES): CCOc1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIKey: SOHRTZOOFXYVGN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.38, ALogP 2.84, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CC(C)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: JXNJFLYVHJFAPM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.3, ALogP 1.39, HBA 5, HBD 2, PSA 99.62, QED 0.7
Compound (SMILES): N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)c1cccs1
InChIKey: XCVDOOVGNXIUAH-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.21, ALogP 3.94, HBA 4, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)N1CCCCC1
InChIKey: OJCWEURHNGOWCE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.45, ALogP 4.35, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccs3)cs2)nc1
InChIKey: LBFZDXJHGLLUAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.39, ALogP 4.32, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: YCVZFEDCAKOGEI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.5, ALogP 1.39, HBA 8, HBD 3, PSA 157.13, QED 0.35
Compound (SMILES): CCCC(=O)NC(=S)Nc1cccc(C(C)=O)c1
InChIKey: JESDTYFMXKRZDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.35, ALogP 2.5, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc3ccc(N)cc3n2)cc1C
InChIKey: PTWAAUTXORKJSU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.29, ALogP 2.62, HBA 4, HBD 1, PSA 56.73, QED 0.66
Compound (SMILES): COc1ccc(OCCSc2ncccn2)cc1
InChIKey: HQTMMEONIZTDQQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.33, ALogP 2.66, HBA 5, HBD 0, PSA 44.24, QED 0.45
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nc(OC)n1
InChIKey: BLHQRAGSVRXADJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 582.06, ALogP 4.43, HBA 9, HBD 3, PSA 131.54, QED 0.27
Compound (SMILES): Cc1ccnc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1
InChIKey: UZNDPMAQPRLWSG-GXDHUFHOSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
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 = 760.72 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.3, ALogP 5.25, HBA 5, HBD 1, PSA 61.6, QED 0.61
Compound (SMILES): COCCN=C(S)Nc1ccc2nsnc2c1
InChIKey: BQLHAWIOVUHDQD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.37, ALogP 2.04, HBA 5, HBD 2, PSA 59.4, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC
InChIKey: VIAFJBLOUFDVOS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): Cc1cc(OCCCC(=O)N2CCCCC2)cc(C)c1Cl
InChIKey: HICOAXXLFFQXGK-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 309.84, ALogP 4.13, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KEFWKNLZHYIESM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 2.54, HBA 7, HBD 0, PSA 80.29, QED 0.8
Compound (SMILES): Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1
InChIKey: IKKGAMCUKQOJMU-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 313.41, ALogP 3.61, HBA 6, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccc(Cl)cc1
InChIKey: YYMKVZDPEVQRDY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.87, ALogP 4.29, HBA 6, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3ccc(F)cc3)CC1)OCO2
InChIKey: ZMVPNZXRHDGRRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.42, ALogP 2.52, HBA 6, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)c4ccccc4C3=O)c2C)cc1
InChIKey: MZMWOADTLNTSQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.42, ALogP 3.58, HBA 5, HBD 0, PSA 68.61, QED 0.49
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NCc1ccco1
InChIKey: MTPPGLMAUZUDJY-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 296.33, ALogP 2.22, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3C2=O)n1
InChIKey: YOGFVGBUYIWYKO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.31, ALogP 1.63, HBA 6, HBD 0, PSA 90.19, QED 0.49
Compound (SMILES): Cc1ncc(N=Nc2ccccc2)c(-c2ccccc2)n1
InChIKey: HZUOAIKKERTFQU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.33, ALogP 4.87, HBA 4, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): Cc1cc(Br)ccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIKey: JKPCDQDRFZGLQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.33, ALogP 4.62, HBA 5, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: DVMQPRYXQFNDLM-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 46030 nM (pChEMBL 4.340000152587891)
Descriptors: MW 275.38, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(/C(=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: DFXBECUFRBOWLA-JXAWBTAJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.83, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): CC(C)c1nc2ccccn2c1NC1CCCCC1
InChIKey: YNRUIOVNDGBVOP-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.38, ALogP 4.2, HBA 3, HBD 1, PSA 29.33, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])cc1
InChIKey: SXPJWROCUJCVRW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.26, ALogP 0.2, HBA 6, HBD 0, PSA 97.73, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c(OC)c1
InChIKey: LMDMYTXTRPLZFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 3.38, HBA 6, HBD 1, PSA 76.83, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2nsnc2c1
InChIKey: IMRMESCFQPEPOQ-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 274.31, ALogP 2.61, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1
InChIKey: JLSPHXBIJPNTHG-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.59, ALogP 4.5, HBA 8, HBD 0, PSA 89.98, QED 0.42
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WWOQNJVDQYBSQU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 3.08, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)CCc3ccccc3)nc12.Cl
InChIKey: YJIXJXUTSFUNGD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.55, ALogP 4.52, HBA 4, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: GUCUORSUHTZMBW-YBFXNURJSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.45, ALogP 3.11, HBA 8, HBD 0, PSA 140.14, QED 0.24
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: WIBSXUXTUGNWKG-ISKFKSNPSA-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 441.49, ALogP 4.05, HBA 6, HBD 0, PSA 71.44, QED 0.6
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JIRGMCNPEXZBHX-OVCLIPMQSA-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 485.43, ALogP 5.93, HBA 5, HBD 0, PSA 51.96, QED 0.33
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3sccc3C)C2)cc(OC)c1O
InChIKey: IKPVANNOXCFOFT-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 3.87, HBA 6, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CCCCc1c(O)nc2ccccc2c1O
InChIKey: ICDTXYOXZYXZKA-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 217.27, ALogP 2.99, HBA 3, HBD 2, PSA 53.35, QED 0.83
Compound (SMILES): N#CC1=C(N)OC2=C(CC/C2=C\c2ccc(F)cc2)C1c1ccc(F)cc1
InChIKey: XXERBGQKCAJRJV-RVDMUPIBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.38, ALogP 4.9, HBA 3, HBD 1, PSA 59.04, QED 0.83
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCN(CC)CC)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BFUSLBQAPFZGJE-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.62, ALogP 5.76, HBA 3, HBD 0, PSA 25.58, QED 0.36
Compound (SMILES): C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
InChIKey: JIWUESGGKYLPPG-PSWAGMNNSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CC[N+](CC)(CC)COc1ccc(/C=C\c2ccccc2)cc1
InChIKey: QXMGSJSQHWXUQG-SEYXRHQNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 310.46, ALogP 5.07, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): Cc1csc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: ISAUGXWKBPULRV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 2.84, HBA 5, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: SULZVUVERDTJOJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.52, ALogP 4.23, HBA 5, HBD 1, PSA 85.24, QED 0.48
Compound (SMILES): CCOc1ccccc1Nc1nnc(SCc2ccc(C(=O)OC)o2)s1
InChIKey: QNAHAJLNYDKRBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.35, HBA 9, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCNCC1
InChIKey: JLVLNPGKFHWCCQ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): COCCn1c(C)cc(/C=C2\NC(=S)N(C)C2=O)c1C
InChIKey: KCDALZHGHWBPNN-WQLSENKSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.39, ALogP 1.44, HBA 4, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: RDQPGXJOUZSIHR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.95, ALogP 3.71, HBA 5, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIKey: ARBNYEJGGHGLPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.31, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): OCc1cnc(S)n1CCOc1cccc(C(F)(F)F)c1
InChIKey: GAZPNJRIGPWEQC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.32, ALogP 2.76, HBA 5, HBD 2, PSA 47.28, QED 0.83
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCCc2ccccc21
InChIKey: OCCGECUUUGBYNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.48, ALogP 5.48, HBA 3, HBD 0, PSA 25.24, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC
InChIKey: VAVAUBPUWOSJHM-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 438.45, ALogP 3.69, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): O=C(NCc1nnc(SC/C=C/c2ccccc2)o1)c1ccco1
InChIKey: IEMYTNHCBYWLFU-VMPITWQZSA-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 341.39, ALogP 3.4, HBA 6, HBD 1, PSA 81.16, QED 0.66
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIKey: LRGZDVZRQLEOKY-YBFXNURJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 462.89, ALogP 5.17, HBA 5, HBD 2, PSA 108.65, QED 0.35
Compound (SMILES): Cc1ccnc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1
InChIKey: UZNDPMAQPRLWSG-GXDHUFHOSA-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 = 760.72 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.3, ALogP 5.25, HBA 5, HBD 1, PSA 61.6, QED 0.61
Compound (SMILES): Cc1ccnc(N/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)c1
InChIKey: UZNDPMAQPRLWSG-GXDHUFHOSA-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 = 760.72 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.3, ALogP 5.25, HBA 5, HBD 1, PSA 61.6, QED 0.61
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: IXTYAMXWLBBWAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.56, ALogP 4.68, HBA 7, HBD 2, PSA 98.24, QED 0.27
Compound (SMILES): Cc1cccc(COc2ccccc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1
InChIKey: ZYNZURIRCRZOGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.46, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)C1CCCC1
InChIKey: LMARPOYWGXFMNZ-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 264.35, ALogP 2.4, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCN1CCOC(=O)C1CC(=O)Nc1cccc(OC)c1
InChIKey: KUZZPQMWTUSZAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.33, ALogP 1.27, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: SJWIFAAVKIARKU-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 345.36, ALogP 2.93, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12
InChIKey: ZSJXMDKBNBDTHX-AXXAOYNRSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 659.82, ALogP 4.96, HBA 7, HBD 4, PSA 146.82, QED 0.11
Compound (SMILES): O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ncccn1
InChIKey: OJAIHCLJJKTHEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.25, ALogP 2.17, HBA 6, HBD 1, PSA 90.41, QED 0.84
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: CLLQYRPRELYSCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.54, ALogP 6.25, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: ZZRVUHQWCXMMAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.46, ALogP 3.51, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3cc(C)c(Br)c(C)c32)cc1
InChIKey: OEEIPGCUPYEPKV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 345.24, ALogP 4.82, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2nn(C)c3c2CSc2ccccc2-3)cc1
InChIKey: WXPFBBSWIMJDCK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.59, ALogP 3.98, HBA 6, HBD 1, PSA 84.3, QED 0.61
Compound (SMILES): Cc1ccc(OC(=O)CCNC(=O)c2ccccc2Cl)c(Br)c1
InChIKey: AHVHZIKAJNFYIW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 396.67, ALogP 4.14, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C
InChIKey: QRJOQYLXZPQQMX-PGZXUAASSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.52, ALogP 3.32, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): O=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C/c1ccccc1O
InChIKey: SRPHAIAKRQGJKV-LCYFTJDESA-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 310.27, ALogP 2.64, HBA 6, HBD 1, PSA 102.03, QED 0.41
Compound (SMILES): NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1
InChIKey: UIWVSQZINWPFRZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 72935.3 nM (pChEMBL 4.139999866485596)
Descriptors: MW 354.68, ALogP 3.85, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccn2)o1
InChIKey: WVZUBSCGCUBILU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 384.86, ALogP 4.87, HBA 4, HBD 0, PSA 55.57, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)cc1OC
InChIKey: IWGYBCBNNDUSLE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.58, ALogP 5.89, HBA 6, HBD 1, PSA 73.59, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccccc1Cl
InChIKey: RREWQJJKJJQLOJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 361.85, ALogP 3.43, HBA 4, HBD 1, PSA 62.3, QED 0.91