lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O
InChIKey: ZQEMYFLZPKZOIC-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 418.43, ALogP 0.38, HBA 9, HBD 1, PSA 127.67, QED 0.64
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: MJTPJKWYOSZDMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.57, ALogP 3.36, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1
InChIKey: BTLGHJPKOGXESI-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 343.38, ALogP 2.71, HBA 4, HBD 2, PSA 83.81, QED 0.89
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccc(Br)cc2c3N)c1.Cl
InChIKey: QGYPPBSDXNQJRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.25, ALogP 4.58, HBA 3, HBD 1, PSA 42.15, QED 0.7
Compound (SMILES): CN(C)c1nc(N)nc(CSc2nnnn2-c2ccc(C(=O)O)cc2)n1
InChIKey: FYDVYZAFKCVYIE-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 373.4, ALogP 0.49, HBA 11, HBD 2, PSA 148.83, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)NC(Nc2nc3ccccc3o2)=N1
InChIKey: UANBWLBZOCDPAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.5, ALogP 5.16, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): Cc1nc2ccccn2c1C(=O)CSc1ccc(Cl)cc1Cl
InChIKey: XXMDURVCJMZNFC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.26, ALogP 4.92, HBA 4, HBD 0, PSA 34.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccnc1
InChIKey: BEYPRDRIWNKJAW-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 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2C3(C)CCC(C3)C2(C)C)cc1
InChIKey: PKWAJXSJROKJPR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 350.48, ALogP 3.14, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: BSNVQIHCAHPFQX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.48, ALogP 4, HBA 7, HBD 1, PSA 83.39, QED 0.67
Compound (SMILES): Brc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MUBZZRZIBNKULO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.12, ALogP 3.16, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): CC(=O)Nc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1-c1cccs1
InChIKey: CLZRAWPFKZEECY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.43, ALogP 3.99, HBA 7, HBD 2, PSA 114.23, QED 0.51
Compound (SMILES): CCCC(CCC)=NNc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-]
InChIKey: XKNKXDJRZRSUDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.52, ALogP 4.77, HBA 7, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): OC(C#CCCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: OQCQBQWFQGFVDW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.5, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21
InChIKey: XRSIQBSJJTVUDZ-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 336.39, ALogP 2.61, HBA 4, HBD 2, PSA 71.33, QED 0.7
Compound (SMILES): CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)cc(C)c(O)c2n1
InChIKey: MLPIRNKPHUVEJQ-CMDGGOBGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.4, ALogP 4.69, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCOC)c(=O)[nH]c3c2)CC1
InChIKey: UGHMVYWKRRXGBA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.42, ALogP 0.25, HBA 7, HBD 1, PSA 113.94, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC
InChIKey: SGVBDHYNRWMRHS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.84, ALogP 4.5, HBA 6, HBD 1, PSA 103.84, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2NC(=O)c2ccccc2)cc1
InChIKey: NJEOVAZXYHZYOM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.57, ALogP 3.56, HBA 7, HBD 2, PSA 93.09, QED 0.32
Compound (SMILES): Cc1ccccc1NC1=NC(=O)/C(=C/c2cccnc2)S1
InChIKey: IEQLFSOUFBCJPO-ZROIWOOFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.37, ALogP 3.47, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n2)cc1
InChIKey: DQOYCKHFHYPJAC-YMDASHEASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.55, ALogP 5.22, HBA 5, HBD 0, PSA 59.5, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)cc1
InChIKey: SUIJOFRTMKFIOY-LZYBPNLTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.25, ALogP 3.61, HBA 4, HBD 2, PSA 91.5, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: MLAOZSLQQSTZIO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.35, ALogP 1.2, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1
InChIKey: HIJNISSINSWMST-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 = 1572.8 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.71, ALogP 3.38, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: UDEPEWKJGUVSLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.3, ALogP 2.3, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): O=C(c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: CNGBQAJKFWONFX-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 547.73, ALogP 4.03, HBA 7, HBD 1, PSA 73.81, QED 0.49
Compound (SMILES): CCCCN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: XBRDWCLRYCNEDE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.37, ALogP 2.1, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccccc3Br)cc2)cs1
InChIKey: YCCQZILXGTZVHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.28, ALogP 5.13, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCO)c(=S)[nH]c2c1
InChIKey: NLNCQQCCTAYWHA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.31, ALogP 0.84, HBA 6, HBD 2, PSA 84.32, QED 0.64
Compound (SMILES): CN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1
InChIKey: MCSPMODHUNLUSM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.38, ALogP 2.64, HBA 6, HBD 0, PSA 68.21, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIKey: HKDREAPESLPYEQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.51, ALogP 3.08, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): COc1c(Cl)cc(Br)c(OC)c1C(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIKey: HZCDBGDIKVMJQT-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 443.69, ALogP 3.49, HBA 6, HBD 2, PSA 102.44, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc2c(c1)OCCO2
InChIKey: BCUSNMPAUSJINK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.85, ALogP 3.89, HBA 7, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): Clc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: OFTMIYIWFUKDSK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): OCCC1CN(CC2CC2)CCN1Cc1ccc(F)c(F)c1
InChIKey: NEBPCHVKKHQZPO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.39, ALogP 2.24, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NC(Cc3ccccc3)C(=O)O)n2Cc2ccccc2)n(C)c1=O
InChIKey: WRTUNDXZORICHG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.47, ALogP 1.59, HBA 8, HBD 2, PSA 111.15, QED 0.46
Compound (SMILES): C=CCOC(=O)CCCC(=O)NC1CCCCC1
InChIKey: HJALFSZWSCNXFJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.34, ALogP 2.33, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): Cc1ccccc1N(C(=O)Cc1c[nH]c2ccccc12)C(C(=O)NC1CCCCC1)c1ccco1
InChIKey: AEHUUQWOZHCKQZ-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 469.59, ALogP 5.84, HBA 3, HBD 2, PSA 78.34, QED 0.36
Compound (SMILES): CC(C)CCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1CCO
InChIKey: GYJJSBIQDUTZSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.45, ALogP 3.62, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccc(Cl)cc1F
InChIKey: WKZPYVDCLMCNDR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.76, ALogP 3.29, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1ccc(NC(=S)N2CCC(c3ccccc3)C2)cc1
InChIKey: UTJRNXVQLGTFRR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.44, ALogP 3.88, HBA 2, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C12CN(Cc3ccccc3)CC1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIKey: SZCXUFFUGMPRJU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 524.5, ALogP 4.54, HBA 6, HBD 1, PSA 97.07, QED 0.36
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)C2CCC(=O)N2)cc1
InChIKey: XOUYFUQKZSEUQZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.51, ALogP 3.35, HBA 6, HBD 1, PSA 97.3, QED 0.56
Compound (SMILES): C=CCSc1nc2ccccc2[nH]1
InChIKey: JHJHDEZWUNCTQO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.27, ALogP 2.84, HBA 2, HBD 1, PSA 28.68, QED 0.6
Compound (SMILES): COc1ccc(C(CCNC(C)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: LTARLXNMDBFWOI-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16642 nM (pChEMBL 4.78000020980835)
Descriptors: MW 363.48, ALogP 5.71, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Br
InChIKey: RVCMPIBLIUAIHA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.31, ALogP 2.36, HBA 5, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccco2)cc1
InChIKey: AJIANUORFMORQZ-SFQUDFHCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.36, ALogP 3.48, HBA 5, HBD 2, PSA 101.55, QED 0.51
Compound (SMILES): NC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: JGSVQGYSOIQANN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.25, ALogP 2.35, HBA 6, HBD 2, PSA 141.4, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Cl
InChIKey: JDRIGXMTCWAPQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.69, ALogP 2.84, HBA 3, HBD 1, PSA 55.12, QED 0.89
Compound (SMILES): Cc1ccc(Cl)c(OCC(O)CN(CCO)CCO)c1
InChIKey: CMLATRHHORKTLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.79, ALogP 0.67, HBA 5, HBD 3, PSA 73.16, QED 0.63
Compound (SMILES): Cc1cc(C)c2c(NC(=S)NC(=O)c3ccccc3)[nH]nc2n1
InChIKey: ZASYAMGRYVNWAJ-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 325.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.7, QED 0.63
Compound (SMILES): CCC(=O)N(CCc1ccccc1C)Cc1cc2ccc(C)cc2nc1O
InChIKey: RQYXIABSTBNXII-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 362.47, ALogP 4.54, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): CN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: SDSJHDBDLKWFOF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.51, ALogP 1.97, HBA 9, HBD 2, PSA 140.11, QED 0.4
Compound (SMILES): CC1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O
InChIKey: PKLFUUMKAXSEMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.32, ALogP 2.99, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F
InChIKey: XUIIZICPZVLKMU-AATRIKPKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 484.69, ALogP 4.43, HBA 5, HBD 1, PSA 73.22, QED 0.47
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: XCDQNQOMMMNKBJ-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 387.52, ALogP 2.95, HBA 4, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): COc1ccc(/C=C2/SC(NS(=O)(=O)Cc3ccccc3)=NC2=O)cc1OC
InChIKey: YQOJQBZUUHVPCR-GZTJUZNOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 2.79, HBA 6, HBD 1, PSA 94.06, QED 0.73
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1
InChIKey: PCGVSPMFYYNMAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.36, ALogP 3.22, HBA 7, HBD 0, PSA 74.95, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccc(OC)cc1
InChIKey: QEOJQIDVVLUYPI-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 470.6, ALogP 5.53, HBA 6, HBD 0, PSA 60.25, QED 0.35
Compound (SMILES): COC(=O)c1ccccc1OC(=O)c1cccnc1
InChIKey: CGVVXMIFBKAWMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.25, ALogP 2.09, HBA 5, HBD 0, PSA 65.49, QED 0.62
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: HSFFXCRKGUHYOB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.52, ALogP 4, HBA 3, HBD 3, PSA 87.3, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: SIYQHQJJYPAQMH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 289.29, ALogP 1.75, HBA 6, HBD 1, PSA 82.57, QED 0.9
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: SMIZARRMWRWCIG-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 450.81, ALogP 1.46, HBA 10, HBD 1, PSA 139.42, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cc2ccccc2)CC1
InChIKey: JHCOKJXRSOSATI-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 290.36, ALogP 1.97, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1
InChIKey: NYQBHBXODXDEOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.54, ALogP 3.74, HBA 7, HBD 1, PSA 114.63, QED 0.44
Compound (SMILES): C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12
InChIKey: SLWJVQQNDGLXTK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.69, ALogP 6.12, HBA 3, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1
InChIKey: KZIFGOUOMCAJSW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.49, ALogP 3.6, HBA 4, HBD 1, PSA 65.64, QED 0.74
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(C)n(Cc2ccco2)c1C
InChIKey: SZHAVSWLJWZGAW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.3, ALogP 2.32, HBA 6, HBD 0, PSA 70.67, QED 0.81
Compound (SMILES): COc1ccccc1CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIKey: JNHBCKXMWHPOFD-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 351.47, ALogP 2.51, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1
InChIKey: CJAYLWPHCVWFTG-QQROTITISA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 439.47, ALogP 0.43, HBA 6, HBD 3, PSA 143.19, QED 0.57
Compound (SMILES): O=C(CN1C(=O)NC(Cc2ccccc2)C1=O)Nc1ccccc1
InChIKey: JGDVEASUBBNKOX-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 = 17363.19 nM (pChEMBL 4.760000228881836)
Descriptors: MW 323.35, ALogP 1.79, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COC(=O)C1CN(C(=O)COc2ccc(C)cc2)c2ccccc2O1
InChIKey: REAHKHQSURLFAV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.36, ALogP 2.34, HBA 5, HBD 0, PSA 65.07, QED 0.8
Compound (SMILES): CCC(C)NCCCCOc1ccc(Cl)cc1C.O=C(O)C(=O)O
InChIKey: YNVQGWWYWANXKI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.82, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): N#Cc1cccc(NC(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1.[Cl-]
InChIKey: FABGCBGHMGFXQP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 413.42, ALogP 4.18, HBA 3, HBD 1, PSA 61.7, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: SLIOWMRDMHQCRX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.31, ALogP 3.28, HBA 4, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): NC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: UOIBKMXCQONFQI-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 379.45, ALogP 2.89, HBA 6, HBD 2, PSA 100.15, QED 0.85
Compound (SMILES): Nc1nonc1C(=O)N1CCCC1
InChIKey: RTXGOCLAZZICQK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 182.18, ALogP -0.11, HBA 5, HBD 1, PSA 85.25, QED 0.65
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIKey: RWQDKGXDGDFTBU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.47, ALogP 2.56, HBA 7, HBD 2, PSA 136.87, QED 0.31
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccccc3OC)c(C)nn2c1C
InChIKey: IMMOWKTUMUKCRL-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 353.42, ALogP 3.44, HBA 6, HBD 0, PSA 65.72, QED 0.66
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2sc(C)nc2C)CC1
InChIKey: JNVQJPRUHLVSFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.54, ALogP 3.8, HBA 6, HBD 0, PSA 68.73, QED 0.67
Compound (SMILES): C/C(NCCCN1CCOCC1)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O
InChIKey: FOHSCEQAZGVTHV-BMRADRMJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.45, ALogP 1.16, HBA 6, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): Fc1cc(F)cc(NC(S)=Nc2ccccc2N2CCOCC2)c1
InChIKey: YRYHDDZLNCRYJC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.41, ALogP 3.83, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F
InChIKey: LWEOONGDWNRHRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.31, ALogP 3.67, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1
InChIKey: YUSDPLXQIACPQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.88, ALogP 4.33, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)CSc2ncnc3sc(C)c(C)c23)no1
InChIKey: NJMSPMSFXZTGAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.43, ALogP 3.34, HBA 7, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Br)o2)S1
InChIKey: KVBCRNFQORADEB-HWKANZROSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.1, ALogP 2.37, HBA 4, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O
InChIKey: SQKUATVLPMTXAZ-MDZDMXLPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.71, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): CC(=O)N1CCN=C1SCc1ccccc1
InChIKey: YQDUEZLTIQERIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.32, ALogP 2.14, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): Cc1cc(C(=O)COC(=O)Cc2nnc(O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: SVXWVHGXTGMANL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.46, ALogP 3.44, HBA 9, HBD 1, PSA 112.77, QED 0.34
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1cccs1
InChIKey: FPFZNOUMXIDUMU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.39, ALogP 2.55, HBA 3, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(CCc2c[nH]c3ccccc23)c(=O)c2cccnc21
InChIKey: KRBJKCDCBFFGBZ-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 469.5, ALogP 2.93, HBA 7, HBD 2, PSA 111.01, QED 0.38
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ITTLSXQKELFKCX-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 381.5, ALogP 1.52, HBA 5, HBD 1, PSA 78.95, QED 0.84