lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCNC(C)=O)c(C(=O)/C=C/c2cccc(OC)c2OC)cc1OC
InChIKey: PVPFNLNLTHQHNC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.47, ALogP 3.3, HBA 6, HBD 1, PSA 83.09, QED 0.48
Compound (SMILES): C=CCNc1oc(-c2ccc(OC)cc2)nc1C#N
InChIKey: JQMPRRWRJKMISY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.28, ALogP 2.82, HBA 5, HBD 1, PSA 71.08, QED 0.83
Compound (SMILES): O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: JRLYYSDNZAXLAW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.47, ALogP 2.89, HBA 6, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): COc1ccc(CNCc2ccc(C(C)(C)C)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FVKVRRIQOLNCLT-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35561
Assay: PUBCHEM_BIOASSAY: Manual electrophysiological patch clamp assay for SAR compounds that inhibit/block inward-rectifying potassium ion channel Kir2.1. (Class of assay: confirmatory) [Related pubchem assays: 1843 (Summary assay for Kir2.1 inhibitor assays.), 1672 (Primary HTS of 305616 compounds where 2592 were identified as active.)]
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.42, ALogP 4.28, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)NC1=NCCS1
InChIKey: NEBLKMCFXOOHCT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.37, ALogP 0.9, HBA 4, HBD 2, PSA 70.56, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIKey: MOALVUKUZDLLPW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.55, ALogP 3.35, HBA 6, HBD 2, PSA 100.63, QED 0.43
Compound (SMILES): CC1(C(=O)NC2CCCCC2)Cc2ccccc2C(=O)N1Cc1ccc(Cl)cc1
InChIKey: PEZHPOMRYILSDE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 410.95, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cc1nn(CC(=O)NCc2ccco2)c(=O)c2cc3ccccc3n12
InChIKey: TUFXHGXMGPLLRA-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 336.35, ALogP 1.87, HBA 6, HBD 1, PSA 81.54, QED 0.62
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F
InChIKey: XBXFWUBTYQYJEF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.79, ALogP 4.51, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CCN(C(S)=NCc1ccccc1)c1cccc2ccccc12
InChIKey: LFQHTMSWDYZADE-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 320.46, ALogP 5.15, HBA 1, HBD 1, PSA 15.6, QED 0.4
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(OC)cc2)C3=N1
InChIKey: LMHHZYQMUINLQE-JNMBUGSCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 569.59, ALogP 1.4, HBA 11, HBD 0, PSA 141.11, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1
InChIKey: AUFLWGXWBWIQER-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 508.41, ALogP 1.59, HBA 6, HBD 2, PSA 135.87, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1
InChIKey: HWFIQXDZYIGZMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.53, ALogP 4.09, HBA 4, HBD 0, PSA 56.57, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C)nc3ccccn3c2=O)cc1C
InChIKey: UFBQROYIGWVZNN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 307.35, ALogP 2.87, HBA 4, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: WVPUURAPDOYNSE-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 490.03, ALogP 3.12, HBA 5, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): Cc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc(O)c(Cl)cc12
InChIKey: DPVMGIUCLFJUSR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.81, ALogP 3.5, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CC(=N)NOC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: STAOIDYMQHCSOD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.8, ALogP 3.71, HBA 4, HBD 4, PSA 103.31, QED 0.38
Compound (SMILES): CCN(C(=O)c1cnc(N2CCOCC2)c2ccccc12)c1cc(C)ccc1C
InChIKey: BPDCHLHWCBASOX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.5, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(-c3ccccc3OC)c2N)cc1OC
InChIKey: YDISKDVNKWZTKB-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 397.44, ALogP 1.85, HBA 8, HBD 2, PSA 113.52, QED 0.6
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccccc3)C3CCS(=O)(=O)C3)cc(=O)c2cc1C
InChIKey: MNHQHVDUIJNSDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.51, ALogP 3.24, HBA 5, HBD 0, PSA 84.66, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1NCC(=O)Nc1ccccc1Br
InChIKey: ARSSTUMLUBGFSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.19, ALogP 3.95, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1ccc2[nH]nnc2c1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: IZYOBMDJUAGKKX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 531.88, ALogP 4.28, HBA 6, HBD 3, PSA 126.07, QED 0.31
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)N1CCCc2ccccc21
InChIKey: BUUJYPMPKAKSKX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.48, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)[nH]2)cc1
InChIKey: PQUDIAUXQYJQAQ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.49, ALogP 4.14, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): COc1cccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1OC
InChIKey: GYSMWMFETORAPA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.5, ALogP 2.25, HBA 5, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCOCC1)c(O)c1ccccc12
InChIKey: PEDMWZNWSVYTRY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.5, ALogP 4.59, HBA 7, HBD 1, PSA 85.03, QED 0.45
Compound (SMILES): Cc1ccc(N2C(=O)CCC(C(=O)O)C2c2cccs2)cc1
InChIKey: KIQDHOPFZJKODK-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 315.39, ALogP 3.63, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): Cc1ncc(CO)c2c1OC(C)(C)OC2
InChIKey: CZFIJMPIIQHVJD-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 209.24, ALogP 1.53, HBA 4, HBD 1, PSA 51.58, QED 0.76
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3n(CCO)c2nc1=O
InChIKey: OJSPXOBVMMMYRO-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 302.29, ALogP 0.05, HBA 7, HBD 2, PSA 109.72, QED 0.69
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2ccc(C)cc2s1.Cl
InChIKey: KASXVVNMXQXMSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.55, ALogP 4.36, HBA 6, HBD 0, PSA 54.9, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: SQYMLFXCZCJSJD-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.95, ALogP 2.85, HBA 6, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIKey: FTNSFKAFDNIENS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.44, ALogP 4.59, HBA 6, HBD 0, PSA 78.03, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2ncn(-c3ccccc3)n2)cc1
InChIKey: MMKVOTUKHXJZBK-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 352.42, ALogP 3.2, HBA 6, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: CRDQPJJTWWFHIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.34, ALogP 2.65, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)c(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2c1
InChIKey: RRXODWMCQDDHKD-ZIAGYGMSSA-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 334.38, ALogP 3.92, HBA 2, HBD 3, PSA 82.19, QED 0.68
Compound (SMILES): COCCn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QYOKRXSYYHPBHU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 0.99, HBA 7, HBD 2, PSA 93.94, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCC(C)C2
InChIKey: YPJNACNFZAZWSW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.54, ALogP 3.58, HBA 8, HBD 1, PSA 99.52, QED 0.55
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)CC1
InChIKey: JBNCCUXMOFVPLJ-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 376.52, ALogP 3.18, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): C=CCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1
InChIKey: CPXSSTSRVQBMDA-PGACXJNKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.37, ALogP 3.73, HBA 5, HBD 0, PSA 42.57, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCCC3)no2)cc1OC
InChIKey: XRFYLWLLLDROAO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.36, ALogP 2.98, HBA 5, HBD 0, PSA 64.8, QED 0.87
Compound (SMILES): Cc1cccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)c1
InChIKey: XYIONMRWZHSSOD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.6, ALogP 4.6, HBA 7, HBD 1, PSA 97.03, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CSc2nnc(N)s2)cc1C
InChIKey: CPJGFGMRWWUAHN-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 351.5, ALogP 3.01, HBA 7, HBD 2, PSA 84.14, QED 0.75
Compound (SMILES): COCCN(Cc1cc2cc(C)ccc2nc1O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KHSBHBIAXFIXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.92, ALogP 3.74, HBA 5, HBD 1, PSA 79.73, QED 0.63
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1
InChIKey: XRSYELAVOUCOPY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.47, ALogP 2.96, HBA 5, HBD 1, PSA 92.51, QED 0.88
Compound (SMILES): Br.COc1ccc(C(=O)Cn2c(N3CCOCC3)nc3ccccc32)cc1OC
InChIKey: QNLWIKVNAKCRCI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.43, ALogP 2.77, HBA 7, HBD 0, PSA 65.82, QED 0.61
Compound (SMILES): Nc1nc2n(n1)C(c1ccco1)CC(c1ccc(Cl)cc1)N2
InChIKey: XBFMEHHFYZYVBC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 315.76, ALogP 3.25, HBA 6, HBD 2, PSA 81.9, QED 0.76
Compound (SMILES): O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Br)cc1
InChIKey: IZUZCSWZCCKNHI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.23, ALogP 3.4, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC
InChIKey: IMIQHVYDLXKQEK-ZHACJKMWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.47, ALogP 3.25, HBA 6, HBD 0, PSA 68.2, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: VOZLLSCGNNOJSI-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 400.54, ALogP 4.27, HBA 5, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIKey: HRADMQMKGJQGRR-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 522.99, ALogP 3.25, HBA 7, HBD 2, PSA 134.7, QED 0.33
Compound (SMILES): CC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2
InChIKey: RCLKTYSMMACBOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.43, ALogP 2.45, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1
InChIKey: RBMMHDHXQQMEMH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.37, ALogP 2.48, HBA 4, HBD 0, PSA 43.16, QED 0.8
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2F)C(C(C)=O)=C(C)N1
InChIKey: BVMYRZVNVDKODF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 3.41, HBA 6, HBD 1, PSA 79.19, QED 0.77
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCCC1
InChIKey: PDWZYEVZUYRHCJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.49, ALogP 3.1, HBA 6, HBD 0, PSA 63.91, QED 0.62
Compound (SMILES): O=C(CC(CC(=O)c1ccc(Br)cc1)c1cccnc1)c1ccc(Br)cc1
InChIKey: IHDBDRBVTZTZJE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.19, ALogP 6.24, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3n(Cc3ccccc3F)c2nc1=O
InChIKey: REJBRUVLPVTPNP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.35, ALogP 2.25, HBA 6, HBD 1, PSA 89.49, QED 0.59
Compound (SMILES): CCc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1
InChIKey: OKQNSTIAGCTNDV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 458.49, ALogP 2.34, HBA 7, HBD 2, PSA 131.78, QED 0.39
Compound (SMILES): Cc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3
InChIKey: GFQVORZVVUNKNH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.42, ALogP 2.29, HBA 5, HBD 1, PSA 41.05, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)CSC2=S)cc1C
InChIKey: RQSGHHTVESBMTR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.35, ALogP 2.67, HBA 3, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): Cc1ccc(Sc2ncccc2C(=O)O)cc1.Cl
InChIKey: UZGKMIVSSYQNIJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.3, ALogP 3.24, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CCC(=O)NCc1csc(-c2cccs2)n1
InChIKey: IEZAFYITDHKIGX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.36, ALogP 2.9, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccccc1F
InChIKey: UWCXQVUMFMYIOS-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 276.34, ALogP 3.41, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COCC(C)NC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIKey: CQJFKWKZYYALIZ-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 341.5, ALogP 3.32, HBA 5, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: CKSDTWLDDZKDCD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.38, ALogP 3.72, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]56CC[C@@](O)(OC5)C(C)(C)C6CC[C@]43C)C2[C@H]1C
InChIKey: WFSVWMKYCNCEAW-LMXNIRHPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.69, ALogP 6.43, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1ccc(C(C#N)N2CCCCCC2)cc1OC
InChIKey: MZRSFPTVRWTHLA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 274.36, ALogP 3.14, HBA 4, HBD 0, PSA 45.49, QED 0.85
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)C(=O)Nc1cccc(Br)c1
InChIKey: MQKLYOPRFBPQKN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.3, ALogP 4.02, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCOc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: KXNMXHDEBYIZCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.76, ALogP 3.95, HBA 5, HBD 1, PSA 77.52, QED 0.74
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCCC3
InChIKey: QDKHYGHEUOTSRT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 317.41, ALogP 2.23, HBA 5, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): C/C(Cl)=C\Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: TZXLROIEGGQFOO-UXBLZVDNSA-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 337.81, ALogP 1.18, HBA 7, HBD 0, PSA 65.06, QED 0.84
Compound (SMILES): COCc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: XJMHYRAZEXXCPM-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 331.21, ALogP 3.99, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1
InChIKey: GCDCWCPTVULHRC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.49, ALogP 4.89, HBA 5, HBD 1, PSA 76.68, QED 0.79
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: QPNSUFNLXRDZNK-MRXNPFEDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 2.22, HBA 7, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: OAXLMJPXOYSFNX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 2.44, HBA 3, HBD 3, PSA 93.45, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)NCC1(N(C)C)CCCCC1
InChIKey: QPMZHWNTQQZUAV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.42, ALogP 3.08, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)N2CCOCC2)cc1
InChIKey: CLLKNBYSGBRYNX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.48, ALogP 2.27, HBA 6, HBD 1, PSA 69.26, QED 0.7
Compound (SMILES): CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: XRPCHBBCISQXSE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 468.65, ALogP 1.76, HBA 6, HBD 1, PSA 90.03, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)no2)c1
InChIKey: MGFHTHLMMQASMM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.34, HBA 6, HBD 1, PSA 82.82, QED 0.64
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(C)=O)cc1
InChIKey: OCZZWMUEIXHHLY-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 561.64, ALogP 4.31, HBA 7, HBD 2, PSA 115.43, QED 0.3
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2)cc1
InChIKey: YBPKVRYVDCLJDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 509.49, ALogP 6.11, HBA 3, HBD 0, PSA 47.34, QED 0.47
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2ccccc2Cl)c1
InChIKey: GNMUXSGQZZCZRQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.8, ALogP 4.16, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1
InChIKey: DIMPCSNZRNGQNZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.8, ALogP 1.92, HBA 4, HBD 2, PSA 88.41, QED 0.84
Compound (SMILES): COc1cc(C(=O)ON=C2C3CC4CC(C3)CC2C4)cc(OC)c1OC
InChIKey: ZTVKGIDATOOGKP-UZYVYHOESA-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 359.42, ALogP 3.68, HBA 6, HBD 0, PSA 66.35, QED 0.59
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1
InChIKey: XDDXKUIHJPANCH-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 291.81, ALogP 3.26, HBA 2, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): O=C(COc1ncnc2scc(-c3ccccc3)c12)NC1CCCc2ccccc21
InChIKey: UQRCQWQJXQIAJT-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 415.52, ALogP 4.93, HBA 5, HBD 1, PSA 64.11, QED 0.5