lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)CSC23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)cc1Cl
InChIKey: XOXJIPKOETZYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.97, ALogP 5.14, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): Cc1c(C)c2c(OCC(=O)Nc3ccc(CCO)cc3)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: YFHLACAPZOTDLD-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 451.52, ALogP 4.07, HBA 6, HBD 2, PSA 98, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(C(CC)C(=O)Nc1ccccc1OC)C(=O)c1ccccc1S2
InChIKey: QMXFWFWSVDQUAR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 490.58, ALogP 5.4, HBA 6, HBD 1, PSA 84.94, QED 0.45
Compound (SMILES): Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: JNXNBYBJZWNSAH-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.46, ALogP 3.28, HBA 6, HBD 2, PSA 89.55, QED 0.61
Compound (SMILES): Fc1cccc(Cl)c1CNCCSc1nnnn1-c1ccccc1
InChIKey: AJWUPRIIDSUAQV-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 363.85, ALogP 3.34, HBA 6, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: BJBXUDCLRYUXAN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 486.57, ALogP 2.37, HBA 6, HBD 0, PSA 82.93, QED 0.55
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3nc(SCc4ccc(C)cc4)ncc3Cl)sc2c1
InChIKey: HBWVWJPRBQHWQQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 471.01, ALogP 5.99, HBA 7, HBD 1, PSA 77, QED 0.26
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1O
InChIKey: PYFAKPNFCFIIPZ-GXDHUFHOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.44, ALogP 4.58, HBA 5, HBD 1, PSA 64.35, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2C)c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc12
InChIKey: XNNWYXUMPGZSKG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 554.69, ALogP 5.4, HBA 7, HBD 1, PSA 111.54, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1
InChIKey: NNBDAXGDMUUXBS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.58, ALogP 5.22, HBA 6, HBD 2, PSA 89.01, QED 0.25
Compound (SMILES): C[C@@](N)(C(=O)O)c1cccc(CC(=O)O)c1
InChIKey: FPWPDMVACFGSQX-NSHDSACASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 223.23, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3nnc(C(=O)c4ccccc4)nc32)cc1
InChIKey: APGJHSPDXISENS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.47, ALogP 3.76, HBA 7, HBD 0, PSA 94.81, QED 0.4
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: ZNLJIMUAYHMJIX-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 449.45, ALogP 4.05, HBA 4, HBD 1, PSA 71.41, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(-c2nc(-c3ccccc3C)no2)cc1[N+](=O)[O-]
InChIKey: QFHWYVAHENODHS-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 352.39, ALogP 4.47, HBA 6, HBD 0, PSA 85.3, QED 0.48
Compound (SMILES): CSc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)cc1
InChIKey: PUCWXPQOXRQZGT-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 419.51, ALogP 4, HBA 6, HBD 1, PSA 77.13, QED 0.48
Compound (SMILES): O=C1C=CC2(OCCCO2)C(Br)=C1CO
InChIKey: JODHHKOVEWGIBJ-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 275.1, ALogP 0.9, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(OC)cc(OC)c1
InChIKey: YQVGDNJCZXASNI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.46, ALogP 3.65, HBA 7, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): COc1cc(Cl)c(S(=O)(=O)NCCc2c(C)[nH]c3c(C)cccc23)cc1Cl
InChIKey: WSBMBKIVTRISPX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.35, ALogP 4.62, HBA 3, HBD 2, PSA 71.19, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(Cl)c(OC)cc2OC)c1C
InChIKey: UUALKSLBQBCNRH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.88, ALogP 4.05, HBA 5, HBD 2, PSA 89.65, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nn1Cc1ccccc1
InChIKey: NALCDGDGLJAMQW-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 306.37, ALogP 3.78, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: MCRQRUUSZBUDOJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.41, ALogP 4.81, HBA 4, HBD 1, PSA 58.37, QED 0.57
Compound (SMILES): COc1ccccc1C(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12
InChIKey: CSHSJUOIGXFFNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.39, ALogP 4.92, HBA 4, HBD 1, PSA 68.54, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cn1
InChIKey: UEGHCRCCUFCLQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.4, ALogP 3.16, HBA 6, HBD 1, PSA 90.41, QED 0.64
Compound (SMILES): COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)c1
InChIKey: ACNOVQGLEHGBKU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.49, ALogP 2.14, HBA 5, HBD 1, PSA 80.64, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: BWHGGLUTDCVLQU-ZZXKWVIFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.66, ALogP 3.74, HBA 4, HBD 0, PSA 73.35, QED 0.37
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2cccc3nonc23)cc1
InChIKey: FZADKBMMIVTAGG-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 456.91, ALogP 4.02, HBA 6, HBD 1, PSA 105.4, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cc(C)ccc4C)ccc32)cc1
InChIKey: KYFQMTXZLAQXOI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.62, ALogP 4.55, HBA 4, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): Cc1cc(C)c(Cn2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(C)c1
InChIKey: BPPNPMXXVFIRLO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.68, ALogP 4.8, HBA 8, HBD 1, PSA 91.56, QED 0.29
Compound (SMILES): COc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1
InChIKey: VAZNVCICBGRZOI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.34, ALogP 3.01, HBA 5, HBD 0, PSA 49.17, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(CC#N)CC2)cc1.O=C(O)C(=O)O
InChIKey: UQTOATYHJIVULM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 0.55, HBA 6, HBD 1, PSA 85.67, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1
InChIKey: KDQKMUCWBRINRA-IAGONARPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 504.59, ALogP 3.69, HBA 6, HBD 4, PSA 106.98, QED 0.35
Compound (SMILES): Cc1ccc(CSc2cn(CCNC(=O)c3cccs3)c3ccccc23)cc1
InChIKey: MDOYXWAVKMBQNN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.58, ALogP 5.73, HBA 4, HBD 1, PSA 34.03, QED 0.4
Compound (SMILES): CCC(=O)O[C@@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]21C
InChIKey: WMWTYOKRWGGJOA-PPUDUSHBSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.58, ALogP 4.43, HBA 6, HBD 1, PSA 80.67, QED 0.58
Compound (SMILES): O=c1oc(CCO)cc2ccc(C#Cc3ccsc3)cc12
InChIKey: UDGYGVWHFSOORS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.35, ALogP 2.79, HBA 4, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): COc1cc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl
InChIKey: QFDNRKVJKSUCEX-GHRIWEEISA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2298 nM (pChEMBL 5.639999866485596)
Descriptors: MW 557.46, ALogP 7.03, HBA 6, HBD 2, PSA 97.75, QED 0.22
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(Br)o1
InChIKey: MDZMOBDNFOGMDZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.25, ALogP 4.61, HBA 4, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): Cc1ccc2scc(N3CCC(C)CC3)c(=O)c2c1
InChIKey: NGYFSHWGFRKXIT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.4, ALogP 3.81, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COc1cccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)c1
InChIKey: ATKHSMJURQAPMF-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 332.36, ALogP 3.87, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4cccs4)C(=O)N23)c(C)c1
InChIKey: ZGAILIOBCPUJSB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 502.67, ALogP 5.35, HBA 6, HBD 1, PSA 74.13, QED 0.47
Compound (SMILES): CCc1cccc(NC(=O)CSc2ncccc2C(=O)Oc2ccccc2Cl)c1
InChIKey: ZQPFTRXGFMONRM-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 426.93, ALogP 5.25, HBA 5, HBD 1, PSA 68.29, QED 0.32
Compound (SMILES): Cc1ccccc1CNC(=O)Cn1cc2c(n1)-c1c(oc(C(=O)N3CCCC3)c1C)CC2
InChIKey: XMNOYJSENADXTG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.52, ALogP 3.41, HBA 5, HBD 1, PSA 80.37, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(C)cc4C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: DZTPPFVDKZETSO-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 573.74, ALogP 5.57, HBA 7, HBD 0, PSA 80.14, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: JVRLFBAYFGXNJH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc2s1
InChIKey: KHLROJNFGRUFFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.99, ALogP 5.54, HBA 7, HBD 1, PSA 85.59, QED 0.36
Compound (SMILES): Clc1cccc2c1CN(C1=NCCN1)C2
InChIKey: IVCMOOBKRRDNHX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.69, ALogP 1.61, HBA 3, HBD 1, PSA 27.63, QED 0.72
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: VUZANGBZKCNNBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.36, ALogP 2.62, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NC4CCC(C)CC4)nc(CC)n32)s1
InChIKey: FWFYUJNVMVYEMJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.55, ALogP 3.53, HBA 6, HBD 1, PSA 68.4, QED 0.71
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(CC)cc3c2=O)cc1
InChIKey: FIKXVKZOAPOTJK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.56, ALogP 4.77, HBA 6, HBD 1, PSA 86.63, QED 0.37
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: QBDSOESTBIRTGU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.39, ALogP 3.85, HBA 6, HBD 1, PSA 107.13, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1c(-c2cccc(N(C)C)c2)nc2ccc(Br)cn12
InChIKey: PUPGMYCCRIJNRZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 421.34, ALogP 5.88, HBA 4, HBD 1, PSA 32.57, QED 0.45
Compound (SMILES): Nc1cc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)ccc1Cl
InChIKey: UKBZRWGFVXUIJZ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5839 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.89, ALogP 2.42, HBA 7, HBD 1, PSA 98.93, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccccn2)nc2ccc(Cl)cn12
InChIKey: APGJEXWCAFUMQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.84, ALogP 5.41, HBA 4, HBD 1, PSA 42.22, QED 0.54
Compound (SMILES): CCc1nn(CC(=O)N(CC)Cc2ccccc2)c(=O)c2cc3occc3n12
InChIKey: SKSXTBQOFJDUGZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.43, ALogP 2.85, HBA 6, HBD 0, PSA 72.75, QED 0.52
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2)N2CCN(C)CC2)c1=O
InChIKey: PZQUBCWGAJWEDL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.48, ALogP 1.85, HBA 6, HBD 1, PSA 57.94, QED 0.84
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)Cc4ccc(F)cc4)c(C)n3n2)cc1
InChIKey: HKCPQZUQFCXRGU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.5, ALogP 3.82, HBA 6, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)c1
InChIKey: OHSYNASUNTWEJQ-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 460.56, ALogP 6.21, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2cccc3ccc(C)nc23)cc1
InChIKey: JCFBLSBRIKSNNA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.45, ALogP 5.07, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: VQRKNRSPFPTZQW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.87, ALogP 4.01, HBA 8, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(C(C)NC(=O)c3ccco3)n2)cc1
InChIKey: IDENTAXSSBJQFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 3.13, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)Nc4cccc(F)c4)c3C2=O)cc1
InChIKey: KPMGDXKMPBBXRZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.39, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(c1ccco1)c1cn(CCOc2ccc(F)cc2)c2ccccc12
InChIKey: DJVWKQWIRUHHSB-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.36, ALogP 4.68, HBA 4, HBD 0, PSA 44.37, QED 0.47
Compound (SMILES): CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2cc3oc(C)cc3n12
InChIKey: NYTKRBXYRXBGPA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.44, ALogP 5.1, HBA 6, HBD 1, PSA 72.43, QED 0.44
Compound (SMILES): O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3c(F)cccc3Cl)cc12
InChIKey: VGWVSDXMOMVGIY-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 396.8, ALogP 6.17, HBA 3, HBD 1, PSA 59.67, QED 0.44
Compound (SMILES): COc1cccc(-c2cn3ncsc3n2)c1
InChIKey: NJOSPECONBCVQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.47, HBA 5, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): CCc1ccccc1NC(=O)c1cccn(Cc2ccccc2F)c1=O
InChIKey: VGFJIVCEXLXYFN-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 350.39, ALogP 3.85, HBA 3, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: FGAJHYNKXCQHFZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.9, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COC.O=c1ccc2cc(O[C@H]3OC(CO)C(O)C(O)C3O)c(O)cc2o1
InChIKey: BAENCGSMZNUADW-DKMIXJNDSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.35
Compound (SMILES): CC(C)C(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: ONBPJMYAMJEAJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.48, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: ADHVSMMLXKWZCE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.35, ALogP 3.22, HBA 5, HBD 1, PSA 77.62, QED 0.55
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: SCECBGZUNUEOGI-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 431.55, ALogP 3.56, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)c(OC)c1
InChIKey: USBSGERZUMCSBV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.58, ALogP 3.5, HBA 8, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): COC(=O)[C@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DATJGWQGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@H]1O
InChIKey: LGZYEDZSPHLISU-MJXUCMMTSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.4, ALogP 0.09, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21
InChIKey: AGUSCXVVUBCDLQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.28, ALogP 1.78, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): C=CC[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[I-]
InChIKey: ICONPJDAXITIPI-UXYWFNEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 1.45, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)c2ccc(OCC(C)C)cc2)cc1
InChIKey: DIZFVZULMUXWGY-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 377.48, ALogP 5.47, HBA 3, HBD 0, PSA 42.68, QED 0.52
Compound (SMILES): O=c1c2oc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccco1
InChIKey: YGQRYMXKLSJELZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.37, ALogP 3.74, HBA 6, HBD 0, PSA 70.28, QED 0.47
Compound (SMILES): COc1ccc(N(Cc2cccs2)C(=O)c2ccccc2C)cc1
InChIKey: HYKAFVJOBNNYPW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.44, ALogP 4.91, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CN(C(=O)CSc1nnnn1C)C1(C#N)CCCCC1
InChIKey: FTUWQZFUXYXVSK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.38, ALogP 0.99, HBA 7, HBD 0, PSA 87.7, QED 0.77