lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN1CCN(Cc2nc(C(C)C)cs2)CC1CCO
InChIKey: YIBIYEAMJNDFIV-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 325.52, ALogP 2.79, HBA 5, HBD 1, PSA 39.6, QED 0.84
Compound (SMILES): Cc1cc(N2CCCC2)c(C)cc1C=O
InChIKey: IAYYUJCKCOLIAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.28, ALogP 2.72, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCCCCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: OANPAKQUVJOFPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.5, ALogP 3.46, HBA 4, HBD 2, PSA 87.63, QED 0.73
Compound (SMILES): C=CCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: RLYUIMUWPBOXBA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.31, ALogP -0.55, HBA 7, HBD 1, PSA 85.15, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(N)cc2)c1
InChIKey: KUIQDVYCIYFSQV-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 213.28, ALogP 3.68, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CCOc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIKey: ANSLSYSYRAEXOT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.3, ALogP 2.7, HBA 6, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1
InChIKey: GDQDHRJVKFOCPX-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 357.48, ALogP 3.06, HBA 5, HBD 1, PSA 66.32, QED 0.66
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2nccn2CC)CC1
InChIKey: ARZMUNJHPJLCTI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 3.29, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1
InChIKey: PKMPTXDZDXAWHS-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 233.3, ALogP 1.79, HBA 4, HBD 2, PSA 63.81, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)CC1
InChIKey: LOZIAGRABLPRLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.6, ALogP 3.51, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIKey: YXKSESAAEBYXIY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.51, ALogP 2.99, HBA 7, HBD 2, PSA 94.58, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: NOQXBJJGCFIOJX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.38, ALogP 2.98, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1cc(=O)oc2cc(N3C(=O)CC(Cc4ccccc4)C3=O)ccc12
InChIKey: SXHLETXTEPUSIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.37, ALogP 3.22, HBA 4, HBD 0, PSA 67.59, QED 0.54
Compound (SMILES): Fc1ccccc1N=C(S)Nc1cccnc1
InChIKey: BTMYAJSDKGOWPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.3, ALogP 3.25, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl
InChIKey: PQWUIQVMMQXYIH-UHFFFAOYSA-N
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.16, ALogP 2.75, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCN(CC(=O)NCc2ccccc2)C1=O
InChIKey: OZIMWHPYIQZBJN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 2.55, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1
InChIKey: IIMZYFNFRWIYJL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.63, ALogP 5.18, HBA 7, HBD 1, PSA 84.42, QED 0.36
Compound (SMILES): CCOc1ccc(CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OCC
InChIKey: CEMDJRXKJDUJQM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.43, ALogP 2.83, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: RUQNUXBKVFXEOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.59, ALogP 4.42, HBA 6, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): COc1cccc2oc3cc(C#CC4(O)CCCCC4)ccc3c(=O)c12
InChIKey: DJZUUTAQHUPAFH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.4, ALogP 4, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NC1CCCCCC1
InChIKey: DNFWEDLFCSVKKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.41, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCS(=O)(=O)/C=C\C1C2C=CC(C2)C1S(=O)(=O)CCCC
InChIKey: JXCBAZUXWWKMNG-XFXZXTDPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.54, ALogP 3.12, HBA 4, HBD 0, PSA 68.28, QED 0.59
Compound (SMILES): CCC(=O)NC1=C(Nc2ccc(N)cc2)C(=O)c2ccccc2C1=O
InChIKey: MWEUUCVMUWQDTQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.36, ALogP 2.5, HBA 5, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIKey: DXIIBMMGZHRVDL-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 351.47, ALogP 3.29, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2C1c1ccccc1
InChIKey: ZZNOEOUCXIXKRZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.45, ALogP 3.07, HBA 6, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIKey: PVXYEWPHESEBDL-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 454.52, ALogP 4.14, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](C2CC2)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: GPOIXRBWWGESBD-ZQIUZPCESA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.39, ALogP 1.43, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIKey: FPNNCRWIMYSBBX-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 485.61, ALogP 3.54, HBA 6, HBD 1, PSA 89.87, QED 0.47
Compound (SMILES): CCC(=O)O.CCC(=O)O.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: AFGQXWSHYUHHNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1Cl)NCCCn1ccnc1
InChIKey: KWVONUHAFVWJLB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.76, ALogP 2.29, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CCC(C)N(C(=O)COc1ccc(Cl)c2cccnc12)C1CCS(=O)(=O)C1
InChIKey: SDDIIPMSSCHGTB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 410.92, ALogP 3.08, HBA 5, HBD 0, PSA 76.57, QED 0.73
Compound (SMILES): O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O
InChIKey: VNLLHKJEJCWEMW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.28, ALogP 0.77, HBA 5, HBD 4, PSA 142.75, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: KDBMWACETLRQAS-FMIVXFBMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.49, ALogP 2.92, HBA 4, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): Fc1ccc(-n2c(S)nc3cccnc32)cc1
InChIKey: WFANQUTVWCMOMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.28, ALogP 2.85, HBA 4, HBD 1, PSA 30.71, QED 0.67
Compound (SMILES): CC(C)NC(=O)C(c1ccccc1)N1Cc2ccccc2C1=O
InChIKey: NHCSPBHGPSIBJN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.38, ALogP 2.91, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCN1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: YMHCODWBLKKOFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.4, ALogP 2.81, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)Nc1nnc(C(F)(F)F)s1
InChIKey: PPCYMYMSRRAXAQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.39, ALogP 2.5, HBA 6, HBD 1, PSA 89.02, QED 0.83
Compound (SMILES): CC(=O)N(C1=C(O)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: HIMGWSNRHDYYFX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 3.02, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(C)c(C)c1
InChIKey: UUNZZQDVXLRECN-GYHWCHFESA-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 411.53, ALogP 4.29, HBA 5, HBD 1, PSA 71, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(C)cc(C)cc23)CC1
InChIKey: LWEWLNJRHDOSHP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.39, ALogP 3.54, HBA 5, HBD 0, PSA 58.56, QED 0.8
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccccc1Cl
InChIKey: QQQMIFXVLOVYGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.79, ALogP 2.53, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC(c2ccco2)N2CCOCC2)c(C)c1
InChIKey: DTHXLTDKPABXME-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.49, ALogP 2.56, HBA 5, HBD 1, PSA 71.78, QED 0.84
Compound (SMILES): CC(C)Oc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: LFJWCELBQJQVED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.5, ALogP 4.98, HBA 4, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): Clc1ccccc1Cn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: WSBJYAAZCOMDLJ-VAWYXSNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.81, ALogP 5.5, HBA 3, HBD 0, PSA 30.96, QED 0.49
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: IYRAXVFLEDMBDO-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 421.94, ALogP 4.04, HBA 8, HBD 1, PSA 89.25, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccs1
InChIKey: VDJWEIFIJVHTSB-VBKFSLOCSA-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 339.42, ALogP 4.02, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): Cc1ccc(C)c(Oc2ncnc(N)c2[N+](=O)[O-])c1
InChIKey: OYHBPHWBJAFIJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.25, ALogP 2.38, HBA 6, HBD 1, PSA 104.17, QED 0.67
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3[nH]nc4c3CCCC4)C2)cc1OC
InChIKey: UAIYSUYJKAYOLE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.48, ALogP 3.04, HBA 5, HBD 1, PSA 84.52, QED 0.78
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)c(Nc3ccccc3)n2c1
InChIKey: UHEVZSDTCDUBNF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): CN(NC(=O)COc1ccccc1)c1ccccc1
InChIKey: MEJUYEXIUGNQNF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.31, ALogP 2.23, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)CNC1=O
InChIKey: MDUAVNWLWPRMGT-RESLBDFXSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 548.29, ALogP -1.42, HBA 8, HBD 6, PSA 205.79, QED 0.15
Compound (SMILES): CSc1nn(Cc2ccc(F)cc2)c(N(C(C)=O)C(C)=O)c1S(=O)(=O)c1ccccc1
InChIKey: FBXIUSZXANODPC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.54, ALogP 3.52, HBA 7, HBD 0, PSA 89.34, QED 0.52
Compound (SMILES): O=C(N/C=C/c1ccccc1)c1ccccc1
InChIKey: RNBKFNSCTAFHCN-VAWYXSNFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 223.28, ALogP 3.09, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(C2CCN(C(=O)c3cnn(-c4cccc(Cl)c4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIKey: CAYWVOGMWXSVJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 549.12, ALogP 6.58, HBA 5, HBD 0, PSA 67.67, QED 0.37
Compound (SMILES): COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NC(C)c4ccccc4)cc3)S2(=O)=O)cc1
InChIKey: QOJFWHLSPHYOMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.58, ALogP 4.29, HBA 5, HBD 1, PSA 92.78, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1
InChIKey: WEGUYSGPXBMTJR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.88, ALogP 2.24, HBA 4, HBD 2, PSA 95.58, QED 0.79
Compound (SMILES): CCCc1nc(SCC(=O)Nc2cc(C)on2)c2ccccc2n1
InChIKey: MQSYQADINVVTLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 83490 nM (pChEMBL 4.079999923706055)
Descriptors: MW 342.42, ALogP 3.61, HBA 6, HBD 1, PSA 80.91, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCCNC(=O)c2c(Cl)nc3ccccn23)cc1
InChIKey: ZWGJNERVOHMPPI-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 399.88, ALogP 3.87, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N
InChIKey: QAKALAFQCQTKDQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.86, ALogP 3.74, HBA 6, HBD 1, PSA 92.08, QED 0.62
Compound (SMILES): CSC1=NP(=S)(SC)N2CCCC2=C1C#N
InChIKey: JRFHTVQMDCFEFL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.39, ALogP 3.22, HBA 4, HBD 0, PSA 39.39, QED 0.69
Compound (SMILES): COc1ccc(CN2CSC(=S)N(Cc3ccc(OC)cc3)C2)cc1
InChIKey: WFLVKCLJXXUYGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.53, ALogP 3.95, HBA 5, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2Cl)c(=O)[nH]c1=O
InChIKey: IGNKHKCBQNZQSN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 2.2, HBA 8, HBD 2, PSA 140.38, QED 0.4
Compound (SMILES): O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1)c1ccccc1F
InChIKey: MRWIXRGKPDWRDG-QGOAFFKASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.28, ALogP 3.98, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)o1
InChIKey: BFIFTWSAMIFVIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 3.76, HBA 4, HBD 1, PSA 75.84, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1cccn1
InChIKey: RAPZOHZHGLVFMN-QGOAFFKASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.41, ALogP 4.15, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: AXLDDOYOBCYKSH-SFQUDFHCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.38, ALogP 3.07, HBA 4, HBD 1, PSA 71.35, QED 0.45
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1Br
InChIKey: NDDSYHWJDDEYBU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.18, ALogP 4.01, HBA 4, HBD 1, PSA 81.47, QED 0.64
Compound (SMILES): COc1cc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(F)cc2)ccc1O
InChIKey: QZINTYDNAUQPGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.45, ALogP 4.99, HBA 4, HBD 2, PSA 78.45, QED 0.48
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3ccc(N4CCOCC4)cc3)ccc2n1C
InChIKey: DUHXMHMRRDZFFF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.42, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)c1
InChIKey: SSGAHVNZBXULJH-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 585.69, ALogP 4.17, HBA 8, HBD 2, PSA 121.69, QED 0.35
Compound (SMILES): NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIKey: AXNOGOVNZLKBFI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 268.27, ALogP -0.81, HBA 5, HBD 1, PSA 106.77, QED 0.53
Compound (SMILES): N#Cc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: DZSZJGUENGYDGV-UHFFFAOYSA-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 = 1438.23 nM (pChEMBL 5.840000152587891)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): COc1cccc(Cc2nnc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)[nH]2)c1
InChIKey: ZSHCKTLOVBHGKE-OKILXGFUSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.38, ALogP 2.08, HBA 5, HBD 1, PSA 88.18, QED 0.86
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NC(C)Cc3cnccn3)no2)c(Cl)c1
InChIKey: KINVSUQCCJWDMJ-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 402.84, ALogP 3.07, HBA 7, HBD 1, PSA 99.37, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1
InChIKey: HWAYWXRSVANSSV-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 439.49, ALogP 3.21, HBA 6, HBD 1, PSA 78.95, QED 0.55
Compound (SMILES): CSc1n[nH]c(NC(=O)c2cc(F)c(F)c(F)c2F)n1
InChIKey: LAXJLDNXVQGSTF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.24, ALogP 2.34, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)NC(=O)Nc2ccccc2F)cc1
InChIKey: LFEZICCWTBUMAN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.34, ALogP 2.27, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): O=S(=O)(CCN1C=CC(C(F)(F)F)=NCC1)c1ccc(F)cc1
InChIKey: VRTAYHBBOKLQLJ-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 350.34, ALogP 2.43, HBA 4, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCN(c3cccc(OC)c3)CC2)c1C
InChIKey: NUOJSUXWLBNGAR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 413.52, ALogP 3.1, HBA 5, HBD 1, PSA 74.87, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1
InChIKey: GQPRAORODVEHEE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.53, ALogP 2.94, HBA 5, HBD 2, PSA 99.6, QED 0.58
Compound (SMILES): Cc1nc(N)sc1C(=O)N1N=N1
InChIKey: NRSPGAQLTQKASF-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 183.2, ALogP 0.77, HBA 6, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OIJBHYHZNBEJIZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.34, ALogP 2.22, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): O=C(Cc1cccs1)Nc1ccccn1
InChIKey: WELHRMTUCZNIGI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 8061 nM (pChEMBL 5.090000152587891)
Descriptors: MW 218.28, ALogP 2.32, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCc2cccnc2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OQRFWWVVMPQJGF-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 452.54, ALogP 2.97, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)C(C)C)CC2)cc1
InChIKey: FXAKQKZPBJHHKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.04, ALogP 4.11, HBA 4, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): CC1=CN2C(=N)/C(=C\c3cn(CCCOc4ccccc4)c4ccccc34)C(=O)N=C2S1
InChIKey: PMTIBESCFQQNOG-OMYHDSEFSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 442.54, ALogP 5.28, HBA 5, HBD 1, PSA 70.68, QED 0.42
Compound (SMILES): O=C(CNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)OCc1ccccc1
InChIKey: YYAVCSCRAADLCP-PXLXIMEGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.36, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)NCc2ccccc2)C1=O
InChIKey: QTDKRBVWQMOHOV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 2.12, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIKey: SUJDVVGZMATZKG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.52, ALogP 3.81, HBA 4, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): COc1ccccc1-c1cnn2c(N3CCOCC3)cc(C)nc12
InChIKey: HMWPJATYUZLJGR-UHFFFAOYSA-N
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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 324.38, ALogP 2.55, HBA 6, HBD 0, PSA 51.89, QED 0.74