lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ZARXDBTVBHUJKZ-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 459.53, ALogP 5.21, HBA 6, HBD 2, PSA 85.47, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)cc1
InChIKey: NBGMDFSPDJFMEK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.54, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3ccc(C)nc32)cc1
InChIKey: XKWVXGPFZUPKSX-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 503.94, ALogP 4.4, HBA 7, HBD 1, PSA 107.36, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: LDUDSYGKAURJND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.52, ALogP 4.3, HBA 6, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: CUQQCHJRTDOXFH-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 332.34, ALogP 3.04, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
InChIKey: JADDQZYHOWSFJD-BMYQGPEFSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1
InChIKey: JCCSTZDHVAKHKI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.39, ALogP 2.93, HBA 5, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccccc1
InChIKey: LYONSKSTHIQELX-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.88, ALogP 5.64, HBA 4, HBD 2, PSA 50.72, QED 0.49
Compound (SMILES): COc1ccc(C)cc1-n1nnc(-c2nc(-c3ccccc3Cl)no2)c1N
InChIKey: SUPVIYAWJSGZRL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.81, ALogP 3.54, HBA 8, HBD 1, PSA 104.88, QED 0.58
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)cc1OC
InChIKey: NTKHVXGJBPGYBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.55, ALogP 5.07, HBA 5, HBD 2, PSA 73.58, QED 0.5
Compound (SMILES): O=C(CS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cn1-c1ccccc1)Nc1ccc(F)cc1F
InChIKey: KMXLZSWLUMIHLG-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 487.92, ALogP 4.88, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: VYHBCWDHWUZCGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503.48, ALogP 5.69, HBA 6, HBD 1, PSA 92.08, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIKey: YASZWGUMQBJCTQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.97, ALogP 4.18, HBA 5, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3o2)c1
InChIKey: FLFMKNMHDFIWDB-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.43, ALogP 5.69, HBA 5, HBD 2, PSA 93.71, QED 0.38
Compound (SMILES): Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1
InChIKey: RZRPZWGIOOZIBE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.39, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.61
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1
InChIKey: JPZVQEUBNKRFCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.89, ALogP 3.81, HBA 3, HBD 2, PSA 47.61, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)c1
InChIKey: ZOOTUAGVUWOJHB-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 481.57, ALogP 5.49, HBA 6, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1
InChIKey: PYZXIYXMHPUMKL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.44, ALogP 1.8, HBA 7, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIKey: TXVUVXKUPIHFEW-VQHVLOKHSA-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 = 19125 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.24, ALogP 3.39, HBA 4, HBD 0, PSA 59.75, QED 0.6
Compound (SMILES): Cc1cnc(C(=O)OCc2nc(O)c3sccc3n2)cn1
InChIKey: CWUZYVHJYBDPGJ-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 = 7903 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.31, ALogP 1.85, HBA 8, HBD 1, PSA 98.09, QED 0.74
Compound (SMILES): COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1
InChIKey: XFPJUNXTKPPRQV-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.56, ALogP 3.4, HBA 7, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12
InChIKey: SZZJXBASWOBABK-OMJRKORBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.57, ALogP 3.76, HBA 7, HBD 2, PSA 108.66, QED 0.47
Compound (SMILES): CC(C)c1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)NCc3ccccc3)c2)cc1
InChIKey: MEWGYXPUTGPBKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.62, ALogP 5.66, HBA 3, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): COCC(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: LMHDBFQNVSLDMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.54, ALogP 4.13, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc3c4ccccc4[nH]c(=O)n3n2)cc1
InChIKey: YKIDJWHFUHPOAI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.3, ALogP 2.55, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(=O)NCc3ccc(C)cc3)ccc2N2CCCC2)cc1
InChIKey: PSMPMEGIQHNBFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.56, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCN(c3cccc(-c4ccccc4)c3)CC2)CC1
InChIKey: RAQCPFSWTKTCKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.62, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC)cc2)s1
InChIKey: PFFJDKQUPKOEIF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.59, ALogP 4.02, HBA 9, HBD 2, PSA 114.79, QED 0.26
Compound (SMILES): CC1(C)C(=O)CC[C@@]2(C)C1CC(O)[C@@]1(C)C3=CC(=O)OC(c4ccoc4)[C@]3(C)CCC21
InChIKey: BQDRKSSNLHIYIM-MMXJYLITSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.55, ALogP 5, HBA 5, HBD 1, PSA 76.74, QED 0.64
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)c4cccc(F)c4)cc3n2)cc1
InChIKey: AGVTWNCHVVQYCH-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 376.39, ALogP 4.21, HBA 5, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1cc(Cl)ccc1OC
InChIKey: WZJITHZVPCMGIS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.9, ALogP 5.64, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CC1CN(C(=O)CCC(=O)NCc2ccccn2)c2ccccc2O1
InChIKey: VDJANAYHKKEWKL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.4, ALogP 2.29, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc2nc(Nc3cccc(Cl)c3)cc(C)c2c1
InChIKey: WNCYFNCSDOVZHL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.92, ALogP 6.13, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: SQERRSKYWWSFNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.48, ALogP 3.63, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): C[C@H](N)c1cccc(Cl)c1Cl
InChIKey: CZJMQTZQSNUDNV-YFKPBYRVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(C)c2=O)cc1
InChIKey: XZWVZAISHXFDIA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.42, ALogP 3.15, HBA 8, HBD 1, PSA 91.16, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1Cl
InChIKey: LOPCFCOAJJIINU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.07, ALogP 5.1, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S
InChIKey: NRYDVPWWLSZUMD-GDNBJRDFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 4.47, HBA 4, HBD 0, PSA 33.45, QED 0.46
Compound (SMILES): COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIKey: YXZVCZUDUJEPPK-DKGQLVFISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.61, ALogP 5.6, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)c(OC)c1
InChIKey: RTPHQMZKTVJSGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.46, ALogP 3.93, HBA 7, HBD 2, PSA 103.19, QED 0.45
Compound (SMILES): CCc1ccc(NC(=O)N2CC(C)Oc3ccc(C)cc32)cc1
InChIKey: NNEPMSDKABRSAK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.4, ALogP 4.38, HBA 2, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21
InChIKey: PSCQLGGNSLGFNJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 3.14, HBA 5, HBD 2, PSA 67.15, QED 0.75
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl.Cl
InChIKey: QWRFXOQPUMHTPM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.31, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: QYNAEJIBGNVQPL-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 371.48, ALogP 1.53, HBA 5, HBD 2, PSA 102.06, QED 0.36
Compound (SMILES): CCOC(=O)Cn1nnnc1C(CC)N(Cc1cc2ccc(C)cc2nc1O)C1CCCC1
InChIKey: CNYFKFTZWGUOGR-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 452.56, ALogP 3.69, HBA 9, HBD 1, PSA 106.26, QED 0.49
Compound (SMILES): COc1ccccc1-n1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cn1
InChIKey: GXTDMBWAWOCPGD-JTJYXVOQSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.51, ALogP 3.82, HBA 5, HBD 0, PSA 50.6, QED 0.65
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(c2ccccc2F)CC1
InChIKey: CLJKYBXNUHZOPC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.59, ALogP 4.94, HBA 6, HBD 0, PSA 49.33, QED 0.31
Compound (SMILES): CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl
InChIKey: ARRBGEGHOMQGRB-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 297.79, ALogP 4.66, HBA 3, HBD 0, PSA 41.09, QED 0.66
Compound (SMILES): COc1cc(C)nc(Oc2ccc(=O)n(C)n2)n1
InChIKey: NLQJDSBTDOJRJT-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 248.24, ALogP 0.68, HBA 7, HBD 0, PSA 79.13, QED 0.79
Compound (SMILES): CCC(C)n1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: WMTHFQZHTFJROM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 1.97, HBA 6, HBD 1, PSA 86.94, QED 0.73
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc(OC)c1OC
InChIKey: DPFNMJVRPSAFHI-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 515.57, ALogP 3.37, HBA 11, HBD 2, PSA 137.7, QED 0.3
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C
InChIKey: RKQFLMBVHXGREM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccccc1
InChIKey: PCENFCHOOISHAQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.57, ALogP 3.27, HBA 6, HBD 1, PSA 96.44, QED 0.66
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NCCC1=CCCCC1
InChIKey: SMOBTKNMJWKWDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.4, ALogP 2.68, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Cl)cc1
InChIKey: NWEXIGUAYWAIQZ-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 330.84, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1c1ccc(Cl)cc1Cl
InChIKey: UZKWVDHPYIQLQO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.19, ALogP 4.14, HBA 5, HBD 0, PSA 85.04, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C
InChIKey: ZIXNNEDUIWQEGM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.94, ALogP 3.04, HBA 6, HBD 1, PSA 109.85, QED 0.45
Compound (SMILES): COc1ccnc(Oc2ccccc2)c1C(=O)N=CNOCc1ccc(F)cc1Cl
InChIKey: WVDWBQCMBSGFFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.84, ALogP 4.56, HBA 5, HBD 1, PSA 82.04, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: BIVGJUAVKZJSRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 2.64, HBA 6, HBD 2, PSA 113.81, QED 0.43
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCS(=O)(=O)C4)sc3nc12
InChIKey: PSRCCPMJGRKNDN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.45, ALogP 1.13, HBA 7, HBD 1, PSA 97.61, QED 0.72
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)c(F)c1
InChIKey: WHWXACLSEBHSLE-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 319.34, ALogP 3.57, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCN1CCCC1CN/C=C1/C(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIKey: JZAHLXOLUUBHNR-LTGZKZEYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.47, ALogP 3.29, HBA 4, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CCSc2cc(C)c3ccccc3n2)cc1
InChIKey: FKKMRNUHQCHJCX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 4.67, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNCCO
InChIKey: OCKUWYAGEPEMHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.29, ALogP 0.66, HBA 5, HBD 2, PSA 59.95, QED 0.65
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIKey: TUZHEKNNSWYHAH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.23, ALogP 4.02, HBA 6, HBD 0, PSA 55.95, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2nnc(O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: CZXWEKRTGAVHJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.5, ALogP 2.77, HBA 7, HBD 2, PSA 121.72, QED 0.62
Compound (SMILES): CCn1c(S)nnc1-c1csc(-c2ccccc2)n1
InChIKey: RQBHRLQPLCNELN-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 288.4, ALogP 3.38, HBA 6, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIKey: FQQSKNXUFHXMHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.43, ALogP 3, HBA 7, HBD 1, PSA 116.19, QED 0.56
Compound (SMILES): O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(F)cc1
InChIKey: CNPOLMKWCIVPJN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.39, ALogP 4.58, HBA 4, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SC3=NCCS3)n2)cc1
InChIKey: ZJWBZFOKZAAIAQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 408.56, ALogP 5.17, HBA 8, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LXFDNFXNLGHABV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.59, ALogP 3.66, HBA 5, HBD 1, PSA 103.86, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: HSIDOWLQBPVHKC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.91, ALogP 4.19, HBA 7, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C
InChIKey: BODQLWVKWBTRKS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.47, ALogP 4.12, HBA 3, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)Nc1cccs1
InChIKey: NXRKSRSFODLJMS-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 262.33, ALogP 3.08, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O
InChIKey: BMMWWCMFZYMYBH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.36, ALogP 2.46, HBA 8, HBD 0, PSA 82.13, QED 0.54
Compound (SMILES): Cn1c(SCc2c(F)cccc2Cl)nnc1-c1cccs1
InChIKey: CVPDNPWTJBHFSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.85, ALogP 4.63, HBA 5, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): Cc1ccccc1Cn1nnc(C(=O)Nc2cccc(C)c2C)c1N
InChIKey: VHHMRUKSTXKKTE-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 335.41, ALogP 3.09, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21
InChIKey: KLRKYLFBNYZJMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.53, ALogP 2.73, HBA 6, HBD 1, PSA 101.62, QED 0.43
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LVRHVCSIBDLELM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.33, ALogP 3.35, HBA 5, HBD 2, PSA 108.29, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2ccccn12
InChIKey: ADNUYNVLOWBEJO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.54, ALogP 1.49, HBA 9, HBD 1, PSA 115.13, QED 0.52
Compound (SMILES): Cc1ccsc1C1Nc2ccccc2-c2nc3ccccc3n21
InChIKey: ZMSOBSISQWQCPE-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 317.42, ALogP 5.05, HBA 4, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: AOESZHUFFVMDKI-DHDCSXOGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 324.29, ALogP 2.95, HBA 6, HBD 0, PSA 91.03, QED 0.37
Compound (SMILES): Cc1ccc(-c2cn3c(O)cc(C)nc3n2)cc1
InChIKey: XXLXTGJAIGZTEB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.72, HBA 4, HBD 1, PSA 50.42, QED 0.71