lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: BPFCDGAQRKEVSN-GXDHUFHOSA-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 416.79, ALogP 6.16, HBA 3, HBD 1, PSA 66.03, QED 0.41
Compound (SMILES): Cc1ccc(Cc2cn3cc(-c4ccccc4)nc3s2)cc1
InChIKey: CZSKXQQWZHNXKM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.42, ALogP 4.96, HBA 3, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4F)o3)cc2)CC1
InChIKey: QNXKYHIJIMBHFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92461 nM (pChEMBL 4.033999919891357)
Descriptors: MW 379.44, ALogP 4.09, HBA 4, HBD 1, PSA 48.72, QED 0.74
Compound (SMILES): COc1cccc(-c2cncnc2-n2ccnc2)c1
InChIKey: SOCLAGBUSCMGHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): CCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIKey: QDENTLMYBDGBCI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.35, ALogP 2, HBA 5, HBD 0, PSA 61.83, QED 0.34
Compound (SMILES): O=C(c1cccs1)N1CCCc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIKey: LHDPCSYKUDLXGG-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 477.41, ALogP 4.9, HBA 4, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: WGCBBOZAQHOPAP-IBGZPJMESA-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 322.41, ALogP 2.61, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: ZZVAYOCXKRUKNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.58, ALogP 2.97, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1Cl
InChIKey: VCBDRVDRDQCPPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.89, ALogP 4.99, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2
InChIKey: HIXSPVQXXDULHS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.43, ALogP 4.56, HBA 5, HBD 0, PSA 49.17, QED 0.53
Compound (SMILES): COC(=O)CC1C2(C)CC34OC5(C)O[C@@]6(C7/C(=C(/OC)C(C)C)C(=O)OC(c8ccoc8)[C@@]7(C)C(OC(=O)C(C)C)C(OC)[C@]6(O5)[C@@]13C)C(OC)[C@]4(OC)C2OC(C)=O
InChIKey: UXEQRVDJXHNPFC-HWYKJCSVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 830.92, ALogP 4.57, HBA 16, HBD 0, PSA 182.95, QED 0.13
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: OASVFVOPJXGMRO-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 496.63, ALogP 4.59, HBA 8, HBD 1, PSA 84.91, QED 0.36
Compound (SMILES): CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C
InChIKey: KUVIULQEHSCUHY-WCTDJBSBSA-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 521.05, ALogP 4.09, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(-c3ccc(Br)cc3)n(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIKey: VADTUXLHICMFEJ-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 442.29, ALogP 3.66, HBA 5, HBD 0, PSA 48.93, QED 0.49
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-OVYIKYHGSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): Cc1noc(C)c1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: ODJJNYYCJJDWAU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.42, ALogP 4.58, HBA 6, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): c1cncc(-c2cc(-n3ccnc3)ncn2)c1
InChIKey: SYSMKUYXLICNHZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1OC
InChIKey: CUBDTQHQYRLINO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.48, ALogP 3.58, HBA 8, HBD 4, PSA 142.58, QED 0.24
Compound (SMILES): COc1ccc(N(Cc2cccs2)C(=O)c2ccc(OCC(C)C)cc2)cc1
InChIKey: DSNUBNGTJGRUQS-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 395.52, ALogP 5.64, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CN(C)c1nc(N)c(C(=O)Nc2cccnc2)nc1Cl.Cl
InChIKey: CXIHLPLRTFPHKX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.73, ALogP 1.43, HBA 6, HBD 2, PSA 97.03, QED 0.89
Compound (SMILES): CC(=O)c1ccsc1-c1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1C
InChIKey: MNWHCSTUQKQXIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.46, ALogP 6.01, HBA 4, HBD 0, PSA 47.28, QED 0.33
Compound (SMILES): Cc1nc2cnc(Oc3ccccc3)nc2n(Cc2cccs2)c1=O
InChIKey: MFSKGAOXCOHWCE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.4, ALogP 3.4, HBA 7, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)CC1.Cl
InChIKey: SZENIDFCZBOZDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.51, ALogP 4.35, HBA 4, HBD 0, PSA 32.26, QED 0.68
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: JYYYAFRETOKOII-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.45, ALogP 5.25, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)cc1
InChIKey: HXHBDOZQTFRFRS-QHCPKHFHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.49, ALogP 4.21, HBA 4, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(C4CC4)c3n2)cc1
InChIKey: BITCZCUZMFHHJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.31, ALogP 2.32, HBA 7, HBD 0, PSA 79.13, QED 0.74
Compound (SMILES): CCN(CC)CCCn1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21
InChIKey: PMNKCEISSKGJKN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.55, ALogP 3.37, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c1
InChIKey: HOHDKWZEUOXAHL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.32, ALogP 3.34, HBA 6, HBD 2, PSA 93.82, QED 0.71
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1
InChIKey: KGTPVBDEFRXZNE-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 366.83, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): O[C@@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-FQEVSTJZSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(C(C)=O)c3)C(=O)C2)cc1
InChIKey: HGZFAMOHYMNURZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.49, ALogP 4.39, HBA 5, HBD 1, PSA 88.07, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(C)(C)C)CC[C@@H]2c2ccccc2)cc1
InChIKey: MONPOCASPAGPNP-NNWRFLSQSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.56, ALogP 5.7, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: IRCFRORLMYNOCM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 517.01, ALogP 5.26, HBA 4, HBD 1, PSA 83.55, QED 0.39
Compound (SMILES): OCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(O)C1O
InChIKey: HJXWZGVMHDPCRS-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 321.12, ALogP -0.26, HBA 8, HBD 3, PSA 113.52, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1Cl
InChIKey: JUSJZEPTTHMFOD-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 421.79, ALogP 2.58, HBA 6, HBD 1, PSA 82.33, QED 0.64
Compound (SMILES): Cc1cccc(CSc2nc(-c3cccs3)ccc2C#N)c1
InChIKey: QWNKIBJLEZJJKH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.46, ALogP 5.28, HBA 4, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)cc1
InChIKey: UKZUVBOBQKBNPL-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 592.61, ALogP 3.85, HBA 9, HBD 2, PSA 129.89, QED 0.27
Compound (SMILES): COc1cc(-c2nc3[nH]cnn3c2Nc2ccc(C(C)C)cc2)ccc1O
InChIKey: IOTPAEUIRJBBFU-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 363.42, ALogP 4.31, HBA 6, HBD 3, PSA 87.47, QED 0.49
Compound (SMILES): Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O
InChIKey: XJMBBROBLMVDFP-CYBMUJFWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.3, ALogP 1.61, HBA 5, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1
InChIKey: JBXUGJDSRHXQPG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 3, HBA 3, HBD 2, PSA 82.27, QED 0.86
Compound (SMILES): COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl
InChIKey: MKSVFGKWZLUTTO-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 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1
InChIKey: QCPRPUDBAGNXBO-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 472.01, ALogP 4.21, HBA 5, HBD 0, PSA 72.64, QED 0.5
Compound (SMILES): Cc1ccc2nc3c(c(Nc4ccc(C)c(C)c4)c2c1)CCC3
InChIKey: LNKHGWFCSWRXFG-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 302.42, ALogP 5.39, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNCc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: TWQXYZMHAJNPCQ-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 465.51, ALogP 3.34, HBA 8, HBD 2, PSA 119.8, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)CC1
InChIKey: BAXFCQYKZWFVLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.52, ALogP 3.96, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4ccco4)CC3)C2)c1
InChIKey: UAGOFTOAYXBMTN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.4, ALogP 2.92, HBA 4, HBD 1, PSA 89.58, QED 0.89
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)CC1=O
InChIKey: RFJBQDLSPKQFMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.64, ALogP 6.43, HBA 5, HBD 0, PSA 56.59, QED 0.24
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(Br)c1
InChIKey: IQTZOUQBVDFPNG-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 489.37, ALogP 5.74, HBA 5, HBD 2, PSA 68.18, QED 0.38
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: MXIWXHVXCBUHOM-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 2.81, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: MGSKSMISRGKKRO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(-c2ccccc2[C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1
InChIKey: MIRBLGAOWVRILZ-YGLGWZAOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.56, ALogP 6.27, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCCc1ccccc1
InChIKey: JVLOSMQHSFBAKL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.93, ALogP 3.91, HBA 4, HBD 1, PSA 78.19, QED 0.56
Compound (SMILES): O=C1[C@@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F
InChIKey: ZBOVGIDRVOKEKJ-JDYIPYQNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 534.51, ALogP 1.77, HBA 9, HBD 3, PSA 142.03, QED 0.34
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3C(F)(F)F)cc21
InChIKey: KQXSPINWJOSGMQ-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 475.52, ALogP 5.5, HBA 5, HBD 2, PSA 71.3, QED 0.51
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)Nc1nc2ccccc2s1
InChIKey: AUKQQQADWMRAEC-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 380.5, ALogP 4.27, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(NCCN(C)C)o2)c1
InChIKey: DNTPXLDGAWDRAG-BQYQJAHWSA-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 312.37, ALogP 2.7, HBA 6, HBD 1, PSA 74.32, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cc(OC)cc(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: RJLCIDBKAFVQCK-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.52, ALogP 3.15, HBA 8, HBD 1, PSA 120.2, QED 0.5
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@@H](O)C(=O)O
InChIKey: HSMKTIKKPMTUQH-RYOVOSQWSA-L
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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)cc1
InChIKey: KJXPLRHAJDJIBT-NRFANRHFSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.43, ALogP 3.28, HBA 4, HBD 0, PSA 60.48, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1
InChIKey: LRZGMNQESWBWFA-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 390.46, ALogP 4.34, HBA 6, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: LRKKMAAVPZGDIY-SFHVURJKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.46, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIKey: RPEIFBYDMRNHNS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.46, ALogP 2.47, HBA 9, HBD 1, PSA 113.93, QED 0.43
Compound (SMILES): CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21.Cl.Cl.O.O.O.O.O.O.O
InChIKey: DFAXGZYTCIFHEW-CZBOORPZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.62, ALogP 4.64, HBA 6, HBD 2, PSA 63.19, QED 0.65
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)c1
InChIKey: HIFLRTXPVVDUDK-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 341.41, ALogP 5.36, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): COc1ccccc1OC[C@H](O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-HXUWFJFHSA-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 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QNQZGEQPXVSUOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C
InChIKey: CBQRSKMWUASQDA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 445.57, ALogP 2.81, HBA 7, HBD 2, PSA 118.28, QED 0.64
Compound (SMILES): CCCCCC(=O)c1cc(CC(C(=O)OC)C(=O)OC)cc2cc(OC)c(OC)cc12
InChIKey: VFVYFTSLVXYDBI-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.5, ALogP 4.12, HBA 7, HBD 0, PSA 88.13, QED 0.23
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NC2CCC(C)CC2)c2ccccc23)cc1
InChIKey: SEJIFKYUDVYXGJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.49, ALogP 5.24, HBA 5, HBD 1, PSA 55.11, QED 0.53
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: COIGKRMQVNURRO-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 431.32, ALogP 4.61, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1OC.O=C(O)C(=O)O
InChIKey: GYBWDZPQFOLZTD-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  31710 nM (pChEMBL 4.499000072479248)
Descriptors: MW 331.46, ALogP 3.83, HBA 5, HBD 2, PSA 55.41, QED 0.68
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cn1
InChIKey: IIPNHNYLSPMLRL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.34, ALogP 2.58, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: CQODUNSPKYALJO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.82, ALogP 4.35, HBA 7, HBD 0, PSA 93.69, QED 0.48
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)C=C[C@@H]1OC(C)=O
InChIKey: VASUPCKMVCFTTK-KKBMKLACSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 673.76, ALogP 5.04, HBA 11, HBD 0, PSA 128.18, QED 0.05
Compound (SMILES): COc1ccc(CNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1
InChIKey: ATIHTZKGTIYKDM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.43, ALogP 4.7, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: PSKSATYLWFPWSW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.57, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1c(O)c(O)cc2c1oc1c3ccccc3oc(=O)c21
InChIKey: YVPJUHAYXXDOPT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.25, ALogP 3.41, HBA 5, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(=O)c1cc(C)cc(C)c1
InChIKey: QGHUYHGOZVVEIF-JVCXMKTPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.56, ALogP 3.36, HBA 8, HBD 0, PSA 104.26, QED 0.31
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1
InChIKey: VFQSKMGRKKELJV-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 388.47, ALogP 3.21, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): CC1CCCCN1C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIKey: VTVVZYNTKBQLAD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.88, ALogP 2.24, HBA 5, HBD 1, PSA 92.78, QED 0.84
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccccc2)cc1
InChIKey: KXLATOYLLNSXHY-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 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1nc2ccccc2[nH]1
InChIKey: LVDVUODDJZSXRJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 423.29, ALogP 2.63, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): CCc1ccc(-c2nc(CN3CCCC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)c(C)o2)cc1
InChIKey: IZGZWVVFFWOPDG-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 521.11, ALogP 5.74, HBA 5, HBD 0, PSA 52.82, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-ZVZYQTTQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(C)C)s1
InChIKey: RWYPVKVSHDROGP-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 427.56, ALogP 4, HBA 9, HBD 1, PSA 98.48, QED 0.46