lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(C(S)=Nc2ccc(F)cc2)C1
InChIKey: FTDBGJJOBNBGEW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.36, ALogP 3.47, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): Cc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1C
InChIKey: WHJWJTIRYQALEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.34, ALogP 6.26, HBA 3, HBD 1, PSA 47.56, QED 0.51
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2oc1=O
InChIKey: DOBIPNVXYNRAEG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5340 nM (pChEMBL 5.271999835968018)
Descriptors: MW 392.46, ALogP 3.14, HBA 5, HBD 0, PSA 62.99, QED 0.64
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cnoc2C)c1
InChIKey: YCMZATQQANHYHE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.25, ALogP 2.02, HBA 5, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1
InChIKey: WFXYXYQZQPSBGL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 4.79, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2c(C)c(C)sc21
InChIKey: CEUIGHDHAPPZFL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.54, ALogP 4.5, HBA 6, HBD 0, PSA 64.31, QED 0.5
Compound (SMILES): CC(=O)O[Al](O)OC(C)=O
InChIKey: HQQUTGFAWJNQIP-UHFFFAOYSA-K
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 162.08
Compound (SMILES): CN(C)/C(CN1CCCCC1)=C1\N=C(c2ccccc2)OC1=O
InChIKey: DNXNAWZHLDVLQP-NXVVXOECSA-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 313.4, ALogP 2.25, HBA 5, HBD 0, PSA 45.14, QED 0.63
Compound (SMILES): COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: YWXUAJWEOQAAHN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.5, ALogP 4.05, HBA 7, HBD 0, PSA 92.99, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2
InChIKey: LUVINOPLWTUFRM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.78, ALogP 4.29, HBA 5, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): O=C(O)CCCCCNC(=O)c1cccc(Br)c1
InChIKey: BGMANTURRAJJCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.18, ALogP 2.82, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: NVKXHMNIODKIRH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.32, ALogP 3.06, HBA 6, HBD 2, PSA 118.5, QED 0.54
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1cccnc1)C(S)=NCc1ccco1)OCO3
InChIKey: UPAZRTRYXPUVIY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.5, ALogP 4.15, HBA 7, HBD 2, PSA 93.21, QED 0.26
Compound (SMILES): Cl.OCCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: FQGPLYKUZZMAOC-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 337.22, ALogP 1.51, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): CCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SJZXUTSEYCHLMZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.89, ALogP 1.42, HBA 7, HBD 1, PSA 79.16, QED 0.71
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCCC2
InChIKey: OLEOJAKMNHZZPL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.37, ALogP 5.13, HBA 6, HBD 1, PSA 83.85, QED 0.59
Compound (SMILES): CC(C)CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1
InChIKey: PKDYQEMWNHVJTM-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 501.03, ALogP 2.5, HBA 7, HBD 1, PSA 109.85, QED 0.56
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: NQNYUAFHZALKJD-OUKUNXDHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 901.12, ALogP 3.33, HBA 9, HBD 10, PSA 287.93, QED 0.06
Compound (SMILES): Cc1cccc2c(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c[nH]c12
InChIKey: UVOHHOQQTBSVEK-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 323.35, ALogP 3.36, HBA 3, HBD 2, PSA 88.03, QED 0.56
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2ccccc12
InChIKey: OKJMOYNTJFJYAS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.86, ALogP 1.07, HBA 8, HBD 2, PSA 128.62, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1
InChIKey: VVQIHSVWZKAPLQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.7, ALogP 3.35, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: GJZFJSQYYRPXGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.35, ALogP 3.09, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Fc1ccccc1OCC1CCCN(Cc2nc(CC3CC3)no2)C1
InChIKey: RSXWFIYARZHYGX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.42, ALogP 3.45, HBA 5, HBD 0, PSA 51.39, QED 0.77
Compound (SMILES): NC(=S)Cc1ccc(Cl)cc1Cl
InChIKey: TVLNFSUEBAEIKJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.12, ALogP 2.82, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccccc2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: OPULBKSGWBRFAG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.34, ALogP 3.8, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(C(S)=NC2CCCCC2)cc1
InChIKey: RSLGRYIEGYHLAF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.48, ALogP 4.54, HBA 2, HBD 1, PSA 15.6, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)cc1Cl
InChIKey: DRJZOKAKFNACJE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505, ALogP 3.12, HBA 7, HBD 1, PSA 110.6, QED 0.55
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)n1
InChIKey: UEWLTXCPUHQFRM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.44, ALogP 2.28, HBA 5, HBD 0, PSA 72.27, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)NCCNC(=O)c2cnccn2)cc1C
InChIKey: YYUUUEKECMJFSW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.37, ALogP 1.02, HBA 5, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): NC1C[C@H]1c1ccccc1.O=S(=O)(O)O
InChIKey: BTHVHSMCHJCPFU-GUORDYTPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)OCc1ccccc1
InChIKey: YIHBTELFDOAZRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.5, ALogP 1.85, HBA 6, HBD 2, PSA 107.63, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: VXJZEXIJLKPQDR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 560.67, ALogP 5.89, HBA 7, HBD 1, PSA 82.4, QED 0.21
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3c(C)cc(C)cc3[nH]2)CC1
InChIKey: ZXSVYMSVMLCEFL-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 328.41, ALogP 3.2, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): CCOc1cccc(OCCOCCNC(C)(C)C)c1.O=C(O)C(=O)O
InChIKey: FXOYUCDDLPPXJO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.4, ALogP 2.87, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: CHCKMCQMVVJIJQ-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 444.44, ALogP 4, HBA 5, HBD 2, PSA 94.88, QED 0.58
Compound (SMILES): CN1c2ccccc2N(C)C1(C)c1cccc2ccccc12
InChIKey: VUUNKYKVPSXXKS-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 288.39, ALogP 4.6, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CC(C)CC(=O)CN1C(=O)C2(OCCO2)c2ccccc21
InChIKey: RBIWPMLEZLCIHR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.33, ALogP 1.85, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-HUUCEWRRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC(C)c1nnc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)s1
InChIKey: VYQQKQRTCJBIFF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.53, ALogP 3.77, HBA 9, HBD 2, PSA 109.76, QED 0.41
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIKey: BQXYVAPKHRICFU-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.45, ALogP 1.73, HBA 8, HBD 2, PSA 115.43, QED 0.46
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: RFTFKGGGNAXWOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.42, ALogP 2.57, HBA 7, HBD 2, PSA 87.28, QED 0.75
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1
InChIKey: OFWPXUYVPZWKMT-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 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1cccnc1
InChIKey: ROLPNPFMPLEDOJ-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 485.54, ALogP 2.29, HBA 8, HBD 2, PSA 143.73, QED 0.46
Compound (SMILES): CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F
InChIKey: QMWLWJNTVLGEOM-MEKFDUNMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 478.64, ALogP 3.02, HBA 4, HBD 3, PSA 90.54, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1
InChIKey: AXQJIPJZDYAMRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.89, ALogP 3.78, HBA 7, HBD 2, PSA 131.26, QED 0.42
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PLYZNIWPNOKLJA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.43, ALogP 0.9, HBA 7, HBD 1, PSA 114.9, QED 0.71
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(=O)n(C)c1=O
InChIKey: UDTQVVXNVIOXCF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.87, ALogP 1.56, HBA 8, HBD 1, PSA 113.39, QED 0.58
Compound (SMILES): O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1cccc(Cl)c1
InChIKey: YNIJWSOZPHETTQ-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 336.78, ALogP 1.85, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccc2)cc1
InChIKey: NDDVMCCCTGYZGN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.54, ALogP 3.38, HBA 6, HBD 1, PSA 79.31, QED 0.62
Compound (SMILES): COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(=S)N1c1ccc(F)cc1
InChIKey: AOQVWXKPAKLJGI-GXDHUFHOSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 21197 nM (pChEMBL 4.670000076293945)
Descriptors: MW 413.46, ALogP 3.63, HBA 6, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): CC(=O)NCC(=O)N(C)C(C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1
InChIKey: QPKZOCZGFLQFHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 3.08, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CCSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12
InChIKey: TUTKATCJEVNJKG-IOAGGNQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.44, ALogP 3.08, HBA 6, HBD 1, PSA 68.88, QED 0.67
Compound (SMILES): Cc1ccc2cccc(OCC(=O)N3CC(C)CC(C)C3)c2n1
InChIKey: SPTHPIRQSXVAKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 312.41, ALogP 3.43, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)CC(NC(N)=O)c2ccccc2Cl)CC1
InChIKey: UOJWIURZYXWTTP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.85, ALogP 3.13, HBA 2, HBD 3, PSA 84.22, QED 0.77
Compound (SMILES): COCCNC(=O)c1sc2ncccc2c1-n1c(C)ccc1C
InChIKey: WFXPOHQYOXCTKV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.43, ALogP 3.08, HBA 5, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: RNOWNUZZICMANU-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 301.39, ALogP 2.53, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)CSc3c2c(C)nn3-c2ccccc2)CC1
InChIKey: MQSRUULPSNOQKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.04, ALogP 3.93, HBA 6, HBD 0, PSA 61.68, QED 0.55
Compound (SMILES): COc1ccc(Cn2ccn(Cc3cccc(Cl)c3)c(=O)c2=O)cc1
InChIKey: SCBBGDHISFSXOP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.81, ALogP 2.77, HBA 5, HBD 0, PSA 53.23, QED 0.66
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HOONXSNWMNWGFZ-ZDUSSCGKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.47, ALogP 1.02, HBA 8, HBD 3, PSA 149.13, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1SC1CCCCC1
InChIKey: UEZWYKZHXASYJN-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 261.35, ALogP 3.26, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(NCc3ccccn3)n3ncnc3n2)cc1
InChIKey: SZZCHCOMTCNFPO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.81, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): CC(C)c1nnc(NC(=O)CCCC(=O)O)s1
InChIKey: YJTDZMNMOBAKJX-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 257.31, ALogP 1.85, HBA 5, HBD 2, PSA 92.18, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: APPVYPDZPRIUHF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.78, ALogP 3.46, HBA 5, HBD 0, PSA 73.06, QED 0.73
Compound (SMILES): O=C(COC(=O)c1cccs1)NC1CCCCC1
InChIKey: PBZXYJNIIRCLQM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.35, ALogP 2.35, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Oc1cccc2cc(-c3ccccc3)cnc12
InChIKey: OVANYAHBATYKIA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 16231.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCc2ccccc21
InChIKey: PBPUTEGLEQSTHM-VQHVLOKHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.4, ALogP 2.54, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1OC
InChIKey: GJMUTVAJKJYHQT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.3, ALogP 2.68, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): Cc1cccc(-c2cc(NC(=O)COc3ccccc3F)n(-c3ccccc3)n2)c1
InChIKey: URDXFFIOHSGFPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.44, ALogP 5, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIKey: TWQHOZRAPORQEF-LFIBNONCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.43, ALogP 3.19, HBA 7, HBD 1, PSA 106.88, QED 0.38
Compound (SMILES): COCCNC(=O)c1cnc2ccc(OC)cc2c1O
InChIKey: SPGOPHOGFCMYIW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.29, ALogP 1.33, HBA 5, HBD 2, PSA 80.68, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O
InChIKey: VEHJIHYWMAYOQY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.55, HBA 6, HBD 2, PSA 98.14, QED 0.7
Compound (SMILES): Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O
InChIKey: VGXBJKIGFZWIME-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.71, ALogP 0.99, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): CC(C)(C)C(=O)CSc1nnc(-c2cccs2)n1CC1CCCO1
InChIKey: RLEJUBDSAQVJQJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.52, ALogP 3.89, HBA 7, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZTPYIISKLDEAS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.98, ALogP 2.74, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): COCCNC(=O)CSc1nnc(O)n1CCc1ccccc1
InChIKey: NDYZGHOWILTCFR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.42, ALogP 1.08, HBA 7, HBD 2, PSA 89.27, QED 0.53
Compound (SMILES): Cn1c(-c2ccc(C=O)s2)nc2ccccc21
InChIKey: KWTIMXKKCXQFCD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.3, ALogP 3.11, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)NCc3cccnc3)o2)c(OC)c1
InChIKey: XROLZSXQXLIELK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.44, ALogP 4.14, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: JZDUSKPCVBDDMP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 442.5, ALogP 2.79, HBA 7, HBD 1, PSA 114.63, QED 0.6
Compound (SMILES): Cc1ccccc1CSCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: PPQBFGLPMYIRAT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.48, ALogP 5.53, HBA 2, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1cc(-c2ccccc2)c2c3c(cn2n1)c(=O)n(C)c(=O)n3C
InChIKey: MFNDQEWABKXRHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 1.86, HBA 6, HBD 0, PSA 61.3, QED 0.54
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIKey: AGJQGLWPNMZRCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.51, ALogP 3.73, HBA 8, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIKey: RZZMLQUIUHVURI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.79, ALogP 4.52, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): Cc1cc2oc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(=O)c2cc1C
InChIKey: JBRBPEONQRPILO-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.44, ALogP 3.46, HBA 6, HBD 1, PSA 86.24, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCOCC4)c23)cc1
InChIKey: DESBBNDVNHDBLM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.44, ALogP 3.54, HBA 6, HBD 2, PSA 84.17, QED 0.69
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: HISRJZXLLJOFCB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.43, ALogP 1.63, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CCOc1ccc(C2CC(=O)n3nc(-c4ccc(C)cc4)nc3S2)cc1
InChIKey: MFSLJLADKBBSPT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.46, ALogP 4.53, HBA 6, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1
InChIKey: YOWAHCGWLOXRNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)cc2Cl)CC3)cc1
InChIKey: QUQWRDHXMUZUNC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.39, ALogP 3.96, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nn[nH]n1
InChIKey: MTBUOESFHRORQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68