lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc21
InChIKey: DCKWUDXCTROKIX-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 448.54, ALogP 5.02, HBA 5, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: KLFHEZZTTUTDQU-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.39, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1
InChIKey: GLTMKRBWJSPPDT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.97, ALogP 2.19, HBA 7, HBD 1, PSA 105.25, QED 0.66
Compound (SMILES): COc1ccc(CN2COc3ccc4c(C)cc(=O)oc4c3C2)cc1
InChIKey: LILMYNZQLAZTGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.46, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: NBPPWWHRJXBDGQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.56, ALogP 4.58, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccccc3C#N)s2)cc1OC
InChIKey: KUXQRMFEQLRQJN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.52, ALogP 3.3, HBA 7, HBD 2, PSA 113.34, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccncc4)C3)C2)cc1
InChIKey: KWIBNYAZBOWRRY-JOCHJYFZSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.48, ALogP 3.25, HBA 4, HBD 1, PSA 74.77, QED 0.87
Compound (SMILES): CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccco3)nc12
InChIKey: JIDDOGGKVRBNLJ-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 387.51, ALogP 4.28, HBA 6, HBD 0, PSA 58.81, QED 0.55
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc(NCCc2cccnc2)cc2cccnc12
InChIKey: IVGIMCNYFDQQRZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 265.32, ALogP 2.99, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3)c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc32)cc1
InChIKey: STMXENGGQJTBAU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 576.65, ALogP 4.6, HBA 7, HBD 2, PSA 111.43, QED 0.27
Compound (SMILES): CCC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(Cl)s3)ccc21
InChIKey: UAWQMIPWSUUTDY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 384.91, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(c3cc(C)ccc3C)CC2)c2ccccc21
InChIKey: NJHPHTSKVPVDNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.59, ALogP 4.08, HBA 5, HBD 0, PSA 45.55, QED 0.57
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nc4ccc(F)cc4s3)n2)cc1
InChIKey: WYXHOQHVWJYPNH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.94, ALogP 4.41, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(Cn3nc(N4CCN(c5ccccc5)CC4)ccc3=O)o2)cc1
InChIKey: AAMCPVXIKSWDRW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.6, ALogP 4.59, HBA 7, HBD 1, PSA 83.61, QED 0.4
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: PJIPBMDGEOCHDO-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 427.49, ALogP 4.66, HBA 8, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): Cc1cc(=O)c2cc(C(=O)Nc3cccc(C)c3C)ccc2[nH]1
InChIKey: OTXYVFUYLBLQNT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.37, ALogP 3.71, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): COc1ccccc1-c1noc(CSc2nc3cc(C)ccc3[nH]2)n1
InChIKey: DQEDHBXCVRJHLD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.42, ALogP 4.22, HBA 6, HBD 1, PSA 76.83, QED 0.54
Compound (SMILES): O=c1c2sc3ccccc3c2n(Cc2cccc(F)c2)c(=O)n1CCc1ccccc1
InChIKey: HBVLUBWQQIAIML-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 430.5, ALogP 4.81, HBA 5, HBD 0, PSA 44, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCOCC4)c3oc2=O)cc1OC
InChIKey: KBJOQWOPGHRBIG-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.43, ALogP 3.02, HBA 7, HBD 1, PSA 81.37, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)c1
InChIKey: WIZHFMCOEYXOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.84, ALogP 3.36, HBA 8, HBD 1, PSA 108.48, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)c(-c3ccc(OC)c(OC)c3)c2C#N)cc1
InChIKey: GXPCVFYXXDRAFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 566.68, ALogP 6.49, HBA 7, HBD 2, PSA 113.34, QED 0.21
Compound (SMILES): Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc(C)c1Cl
InChIKey: DDZQEWNHIHPZNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.94, ALogP 5.22, HBA 4, HBD 0, PSA 45.92, QED 0.49
Compound (SMILES): N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: BBWAZDKBYOFPHO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.81, ALogP 4.49, HBA 7, HBD 0, PSA 93.69, QED 0.45
Compound (SMILES): CCc1cccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1
InChIKey: RLCQRTLHJPXLKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.4, ALogP 3.72, HBA 4, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: PTYIHZYLIVTORT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.88, ALogP 4.39, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4ccc(C)cc4)c(C)n3n2)c1
InChIKey: NRENOIFLNCQFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 445.52, ALogP 4.31, HBA 7, HBD 1, PSA 90.64, QED 0.46
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCCC1C
InChIKey: ABMJYLFGDCMIQT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.66, ALogP 4.17, HBA 8, HBD 0, PSA 68.54, QED 0.39
Compound (SMILES): NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: TZJDSTPGTHQXPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.37, ALogP 4.08, HBA 5, HBD 2, PSA 118.57, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1
InChIKey: RPZDDJBMOWBUNF-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 414.51, ALogP 3.24, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CCc1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1
InChIKey: NECLLPGGFZTLRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.36, ALogP 2.89, HBA 5, HBD 2, PSA 68.23, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1Cl
InChIKey: MSVFRZOWSPHOIJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.83, ALogP 4.16, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): O=C(NCc1nc2ccccc2n1Cc1ccccc1Cl)c1ccccc1
InChIKey: ILEAEUHAYROCCJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.86, ALogP 4.67, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)c3ccccc3n2)cc1
InChIKey: JVMMPZZWECJKME-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.6, ALogP 5.96, HBA 4, HBD 0, PSA 45.67, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1
InChIKey: UFWPFYMWLIRXMQ-GOSISDBHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 2.7, HBA 5, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: RKQQJQHHURTOTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.45, ALogP 3.34, HBA 8, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): COc1ccccc1CNc1cc(-c2c(C)noc2C)ncn1
InChIKey: JVNHCIDTHFWSPQ-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 310.36, ALogP 3.37, HBA 6, HBD 1, PSA 73.07, QED 0.78
Compound (SMILES): NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: NCBMMENYJHPYPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.39, ALogP 2.22, HBA 6, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
InChIKey: GNUXVOXXWGNPIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.53, ALogP 4.36, HBA 4, HBD 0, PSA 30.17, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(N4CCOCC4)c3c2)c1
InChIKey: ZNMVYWBQTWPDEZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.46, ALogP 2.5, HBA 6, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): COc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC
InChIKey: VQMWGJOCVIOTCO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.54, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C
InChIKey: FAOZLTXFLGPHNG-QJQCYIJUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.47, ALogP 2.92, HBA 4, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIKey: HRHDEJVMHBCWSA-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 359.3, ALogP 2.36, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): COc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc(OC)cc4)cs3)c3ccccn23)cc1
InChIKey: ICHASZWBLLMNSZ-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 455.54, ALogP 5.56, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cnc(N3CCCCC3)c3ccccc23)c1
InChIKey: NVOPPQNBVUHFQZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.48, ALogP 4.65, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC(C)c4ccccc4)c(=O)c3c2)c1
InChIKey: RNJDWCGCIAZQQX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.54, ALogP 3.83, HBA 5, HBD 3, PSA 117.36, QED 0.37
Compound (SMILES): COc1ccccc1CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21
InChIKey: CZWSKIYXNGROPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.85, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CC(=O)C1=C(c2ccc(C)cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1
InChIKey: GADXMYSZTWVBBK-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 396.52, ALogP 4.18, HBA 6, HBD 0, PSA 68.09, QED 0.78
Compound (SMILES): Cc1c(C(=O)NC(C)c2ccccc2)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: ZVSGINKBFRGZHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.57, ALogP 5.26, HBA 5, HBD 1, PSA 58.12, QED 0.63
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2C1
InChIKey: MWDJZKUDUPXBGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.53, ALogP 4.12, HBA 5, HBD 2, PSA 98.22, QED 0.81
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1
InChIKey: GTUVJKCVOKQTIH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 4.52, HBA 7, HBD 0, PSA 106.78, QED 0.38
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIKey: DMBNPSFZZPYFRM-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 436.95, ALogP 3.97, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C)c(-n3c(C)nc4cccnc43)c2)CC1
InChIKey: KBXKGJFPKIRRLJ-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 459.98, ALogP 4.96, HBA 5, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c1
InChIKey: WIXCLFBJRWYCAV-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 446.51, ALogP 4.02, HBA 7, HBD 1, PSA 87.38, QED 0.48
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NCc4cc(Br)ccc4OC)ncn32)s1
InChIKey: OHAQIDBYYNABID-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.37, ALogP 3.36, HBA 7, HBD 1, PSA 77.63, QED 0.46
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)nc1
InChIKey: HSMPOWBTSKLEHX-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 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.74, ALogP 2.72, HBA 5, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)NCCC4=CCCCC4)cc32)c1
InChIKey: JFLJBNTYZCVTQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 6.25, HBA 3, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O
InChIKey: DIEFSAMENNUTRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.28, ALogP 6.33, HBA 3, HBD 1, PSA 59.31, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(Cl)c4C)c3C)ns2)cc1C
InChIKey: UNEPUQIYBHXRCZ-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 438.94, ALogP 4.93, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c2c1C
InChIKey: MULNHNZVVUVXPD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 91746 nM (pChEMBL 4.039999961853027)
Descriptors: MW 435.38, ALogP 5.47, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CC(=O)NCCNc1nc(-c2cccnc2)nc2ccccc12
InChIKey: SNRAQAUEWWLKMA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.36, ALogP 2.24, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)cc1
InChIKey: UVJQBTYCMJNTTQ-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 444.54, ALogP 4.99, HBA 6, HBD 1, PSA 77.75, QED 0.41
Compound (SMILES): CC[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: KIPQWGSFJPJVNR-IEBWSBKVSA-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 460.3, ALogP 4.19, HBA 5, HBD 0, PSA 62.21, QED 0.69
Compound (SMILES): COC(=O)N1C(=O)[C@](c2ccccc2)(C2CCCC2)N1C(=O)OC
InChIKey: ZRHWCAFAIHTQKD-KRWDZBQOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 2.66, HBA 5, HBD 0, PSA 76.15, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(C)c(F)c1)n2C
InChIKey: KIBAGFUUDMWAOU-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 461.56, ALogP 3.72, HBA 5, HBD 1, PSA 87.54, QED 0.58
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: TYSOTTUFMTXQHX-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 4448.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 467.55, ALogP 4.17, HBA 3, HBD 0, PSA 25.36, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccccc2)cc1
InChIKey: WERVSAJTYGSLEB-ATVHPVEESA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 269.3, ALogP 3.12, HBA 3, HBD 0, PSA 52.37, QED 0.28
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C
InChIKey: HHWWERWJCJEKHA-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 391.49, ALogP 2.17, HBA 5, HBD 1, PSA 80.64, QED 0.85
Compound (SMILES): CC[C@]1(c2ccccc2OC)ON(c2ccccc2C(F)(F)F)C1=O
InChIKey: AVRZUCDRTVKLQM-QGZVFWFLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.32, ALogP 4.3, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: XMIQYXLTOXWIJF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.41, ALogP 3.11, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)C(c3ccc(Cl)cc3)=NC23CCCCC3)cc(OC)c1
InChIKey: ZGMOPTYJGJDHGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.94, ALogP 4.29, HBA 5, HBD 1, PSA 80.23, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(Br)cc3F)c(C)o2)cc1
InChIKey: RYPRDEGBEKMLCU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.34, ALogP 4.41, HBA 5, HBD 1, PSA 89.27, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: QBXPBFKRGSLNQC-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 436.56, ALogP 5.48, HBA 6, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): COc1cc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc(OC)c1
InChIKey: LVLOMOXHZKXMEJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.37, ALogP 3.57, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Cc1ccc2oc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)c(C)c2c1
InChIKey: DIQYQWXOWPWWHD-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 390.51, ALogP 5.68, HBA 4, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O
InChIKey: XKIZKPWUKXFIKI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.55, ALogP -0.1, HBA 10, HBD 1, PSA 150.77, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MSBQMWGZDSWVSH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 528.12, ALogP 4.61, HBA 8, HBD 1, PSA 96.44, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1
InChIKey: BBDODAOJZSHJOR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.37, ALogP 3.96, HBA 3, HBD 1, PSA 50.58, QED 0.74
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1
InChIKey: RZFJYDPYPUSFOY-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 434.61, ALogP 5.69, HBA 5, HBD 1, PSA 58.12, QED 0.46
Compound (SMILES): Cc1ccc(C)c(CSc2nc3ccncc3n2Cc2nc(-c3ccccc3Cl)oc2C)c1
InChIKey: KMWSIMFUNMITLM-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 475.02, ALogP 7.01, HBA 6, HBD 0, PSA 56.74, QED 0.25
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: DCMMYDYDIUUZDS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.62, ALogP 5.11, HBA 5, HBD 0, PSA 49.33, QED 0.35
Compound (SMILES): Cc1cccc(CC(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: RJLOQNKXEONVBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.46, ALogP 5.04, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): C[C@@]12CCC(OS(=O)(=O)[O-])C[C@@H]1CCC1C2CC[C@]2(C)C(=O)CCC12.[Na+]
InChIKey: CZADSKBJSXZLIB-GTSFNVPOSA-M
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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.51, ALogP 3.79, HBA 4, HBD 1, PSA 80.67, QED 0.75