lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc(C(=O)NCc2cccs2)no1
InChIKey: RJURQLLDTVKROQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 2.62, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCC(C)c1ccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIKey: TZFOTTXTXLNUMU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.33, ALogP 5.79, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): COCCCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: LFJHJOQLGZKPCB-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 523.66, ALogP 3.02, HBA 7, HBD 3, PSA 122.45, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2)CC1
InChIKey: WGPJNIVEWSLMDJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.51, ALogP 2.61, HBA 7, HBD 1, PSA 115.15, QED 0.69
Compound (SMILES): CN[C@H](Cc1ccccc1)c1cccc(OC)c1O
InChIKey: MNKSJKLEOTWLDU-CQSZACIVSA-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 257.33, ALogP 2.9, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)NCc2ccco2)cc1
InChIKey: VIFUNBNBLYQRGA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.28, ALogP 2.61, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cl.Nc1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: WTLDJNVTWUIEGX-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 215.3, ALogP 3.19, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): COc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21
InChIKey: RUKPFYZCIFCSBG-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.36, ALogP 3, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1C
InChIKey: GPHJJBBSMSUKCB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.98, ALogP 4.35, HBA 6, HBD 1, PSA 113.61, QED 0.36
Compound (SMILES): Cc1ncsc1CCSc1nnc(O)n1-c1ccccc1
InChIKey: CNGXNMWOBWONQC-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 318.43, ALogP 3.07, HBA 7, HBD 1, PSA 63.83, QED 0.73
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H](CO)[C@@H]2CO)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C
InChIKey: HDLGVPPXHNMNEI-QKFIJCJASA-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 518.68
Compound (SMILES): C=CCOCCN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O
InChIKey: OUBIGLZJPLNSOY-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 387.48, ALogP 3.93, HBA 3, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23
Compound (SMILES): COCCN(C(=O)Cc1cccs1)C(C(=O)NC1CCCC1)c1cc(OC)c(OC)c(OC)c1
InChIKey: NGOYRBSCNCGKMD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.62, ALogP 3.59, HBA 7, HBD 1, PSA 86.33, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: SXQHJEJEQMJASD-PDGQHHTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.54, ALogP 3.63, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)cc1
InChIKey: FBLFWPDHQSZVIA-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 334.4, ALogP 3.66, HBA 5, HBD 2, PSA 87.72, QED 0.75
Compound (SMILES): CCCCN(CC)Cc1ccc(CN=C(S)Nc2c(C)cc(C)cc2C)o1
InChIKey: NMRNOEIYVKKYDF-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.59, ALogP 5.72, HBA 3, HBD 2, PSA 40.77, QED 0.33
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)C2c2ccc(C)o2)c1
InChIKey: KVCJJLOAGNMDAH-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.42, ALogP 3.21, HBA 6, HBD 1, PSA 89.21, QED 0.7
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)NCc2ccc(F)cc2Cl)c2ccccc21
InChIKey: VCNCPQCHIGSBLZ-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 402.85, ALogP 3.81, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): COC(=O)c1ccc(NC(S)=NNC(=O)CC(C)C)cc1
InChIKey: WKIGDLMKIKGRCE-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 = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.39, ALogP 2.25, HBA 4, HBD 3, PSA 79.79, QED 0.26
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIKey: YDFSPOAAHIAUDX-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 318.4, ALogP 3.19, HBA 4, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1
InChIKey: UERGTUJUNAMPDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.38, ALogP 3.63, HBA 7, HBD 3, PSA 119, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc(OC)cc4)c3C2=O)CC1
InChIKey: CTWJIWFEMLPZBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.52, ALogP 3.2, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): Cc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)c(C)c1
InChIKey: HTCGCOUGPHRKAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 2.92, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(NC(=S)NCc2ccco2)cc1
InChIKey: CUNFDMPGQBCUTB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.51, ALogP 3.24, HBA 4, HBD 3, PSA 83.37, QED 0.53
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(O)cc1
InChIKey: MOTUUYZYYKGOPA-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 308.18, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CCNC(S)=NNC(=O)c1ccc(OCCCC)cc1
InChIKey: QLTGSMVEOQEKFO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.42, ALogP 2.57, HBA 3, HBD 3, PSA 62.72, QED 0.17
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1
InChIKey: SIWXQKKAWLHUIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.59, ALogP 5.65, HBA 6, HBD 1, PSA 76.88, QED 0.23
Compound (SMILES): CCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)C=C(c1ccccc1)N2
InChIKey: JCSJMXLBPAWZON-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.43, ALogP 3.69, HBA 6, HBD 2, PSA 81.07, QED 0.71
Compound (SMILES): N#C/C(=C\N1CCNC1=S)C(=O)c1ccc2ccccc2c1
InChIKey: DOIZNVFBSUQVLL-RVDMUPIBSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 307.38, ALogP 2.62, HBA 3, HBD 1, PSA 56.13, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1nnc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)s1
InChIKey: SQDSXNVQGBEBSG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.48, ALogP 4.66, HBA 9, HBD 1, PSA 99.41, QED 0.35
Compound (SMILES): Fc1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: QWPQRTRZXNQTBN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.33, ALogP 3.12, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): COc1ccc(CCNc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC
InChIKey: VBIJPPJDAHWQJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.45, ALogP 1.84, HBA 7, HBD 3, PSA 111.37, QED 0.54
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: OPPBCCYXYMWBNS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(C)c(C)c2)nc1C
InChIKey: XKNLZBQPGZPRSK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.37, ALogP 3.52, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CC(O)C[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F
InChIKey: FAZKDDIWTODSDU-UHFFFAOYSA-O
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 313.78, ALogP 4.03, HBA 3, HBD 1, PSA 45.73, QED 0.79
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(C)c3n2)CC1
InChIKey: TYBHNCJRXMFODS-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 336.4, ALogP 1.14, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: HAOAGNMKVDOQGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 5.82, HBA 4, HBD 1, PSA 65.78, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)c1
InChIKey: QSNPGNROAXHOHE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.54, ALogP 5.46, HBA 4, HBD 1, PSA 59.29, QED 0.46
Compound (SMILES): CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCCC2
InChIKey: IYOIGOWHIACYIF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.63, ALogP 4.58, HBA 7, HBD 1, PSA 94.47, QED 0.39
Compound (SMILES): CCCCCCCCNC(=O)c1ccc(C)cc1
InChIKey: YLOQYJXWAPFPMJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 247.38, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): CC(C)=CC(=O)OCC(=O)NC(=O)NC(C)(C)C
InChIKey: XTXVYUGYVPLUGN-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 256.3, ALogP 1.12, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: XZRCQWLPMXFGHE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NAIMMYRZWGHDCT-DWFNGTSHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.54, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc3ccccc3c2=O)cc1
InChIKey: LZHYIVILHQABIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.6, ALogP 4.26, HBA 7, HBD 1, PSA 76.46, QED 0.32
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1F
InChIKey: SFSSZFWTQALWAS-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 482.46, ALogP 4.58, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): COc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIKey: RZGXFVYNHXHFMT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.5, ALogP 5.5, HBA 3, HBD 1, PSA 25.14, QED 0.45
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1
InChIKey: HOKGXBGBXWAELL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.54, ALogP 3.4, HBA 5, HBD 3, PSA 117.36, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cn(CN3CCN(C)CC3)c3ccccc23)cc1
InChIKey: JUXHLKQLGSQYON-JLHYYAGUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.53, ALogP 4.14, HBA 5, HBD 0, PSA 37.71, QED 0.44
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCN1CCOCC1
InChIKey: ACOASYCQTYWSEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.52, ALogP 2.38, HBA 7, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)NCC2CCCCC2)cc1
InChIKey: FIWOJDHHIMLTPK-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 5.02, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CCN(CCn1cccn1)Cc1nc(-c2ccc(OC)cc2)no1
InChIKey: HDKNEFFTWJUNHC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.39, ALogP 2.46, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): Cc1cccc2nc(-c3ccccc3)nc(N[C@@H](CO)c3ccccc3)c12
InChIKey: DENDJETVVNZZEF-FQEVSTJZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.44, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc(C(C)C)c2)c1
InChIKey: IMSMDKMTNZYYLM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.51, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CN(Cc1c[nH]c2ccccc12)C1CCCCC1
InChIKey: XOXQJWBXMAGITH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.37, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)c1cc[n+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.[Cl-]
InChIKey: WFEZAABAGRXHFC-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 348.43, ALogP 3.47, HBA 3, HBD 1, PSA 45.45, QED 0.69
Compound (SMILES): O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1)NCC1CCCO1
InChIKey: HIMUGHHKLHWEQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.99, ALogP 3.69, HBA 6, HBD 1, PSA 82.33, QED 0.42
Compound (SMILES): OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: DHVLQBMFWWTSRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.36, ALogP 5.93, HBA 2, HBD 3, PSA 48.05, QED 0.34
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIKey: GNKZLDCSKLCKLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.32, ALogP 3.8, HBA 5, HBD 1, PSA 75.48, QED 0.54
Compound (SMILES): CCCc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccccc4)cc3)nc2s1
InChIKey: XGJXUUMZSHXDAG-QGOAFFKASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.54, ALogP 4.23, HBA 8, HBD 1, PSA 109.38, QED 0.3
Compound (SMILES): OC1(c2ccccc2F)CCN(Cc2nnc(-c3ccccc3)o2)CC1
InChIKey: RCSDCLFJRJGWED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.4, ALogP 3.36, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(F)cc3Cl)ccc2n1
InChIKey: ZYKYTTVSKVRBKV-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 385.87, ALogP 5.43, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: NTAQODSFIWFDRP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.51, ALogP 3.33, HBA 7, HBD 0, PSA 89.92, QED 0.39
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccc(OC)cc2)CC(C)C)CC1
InChIKey: PVYOULLNPANYEZ-SFHVURJKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.58, ALogP 4.15, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1cccc2cc(C3CC(c4ccco4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIKey: XJDQDRIZVOCAOC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.85, ALogP 4.33, HBA 5, HBD 1, PSA 96, QED 0.63
Compound (SMILES): CCN1CCN(CCOc2ccccc2OCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: HXYQLVJJQDZZOE-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  94490 nM (pChEMBL 4.025000095367432)
Descriptors: MW 340.47, ALogP 3.28, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccccc3F)n2)oc2ccccc12
InChIKey: LEGUDVSEXPBFIZ-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 335.34, ALogP 4.06, HBA 6, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1
InChIKey: YUJCNMCIXIORDM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.52, ALogP 4.04, HBA 8, HBD 1, PSA 103.55, QED 0.4
Compound (SMILES): CC1CCN(C2CC(=O)N(c3ccc(Br)cc3Br)C2=O)CC1
InChIKey: DNUXKKBNDCSYOH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 430.14, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C
InChIKey: LLQUUOAMRCVIJK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 2.83, HBA 5, HBD 0, PSA 65.37, QED 0.81
Compound (SMILES): Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1Cl
InChIKey: GZLOTHTYTAVNKZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.16, ALogP 4.2, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1nc[nH]n1
InChIKey: DTJRCIGKNRVIKA-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 323.29, ALogP 3, HBA 5, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): N#Cc1c(N2CCOCC2)nc(N2CCCCC2)c2c1CCN(C1CCCCC1)C2
InChIKey: LMHRUVOWZDZKLT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.58, ALogP 3.47, HBA 6, HBD 0, PSA 55.63, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)cc1C
InChIKey: SPNYIIIHYJLTJW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.42, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: XEIVXYKEKFHHCB-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 398.44, ALogP 2.72, HBA 8, HBD 1, PSA 107.21, QED 0.46
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1
InChIKey: XBWRZWYNHAGJKS-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 372.49, ALogP 3.77, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc2nc(C)cc(S)c2c1
InChIKey: KGNSVSOLXJLRIJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): Cc1cc(CN2CCOCC2)c(O)c(C2(C)CCCCC2)c1
InChIKey: ICNFHQZEUSSPJI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.45, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: JBIKECNTZCSBJL-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 354.82, ALogP 2.78, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cncc(Br)c1
InChIKey: MGBRLXRWGJGUPU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.22, ALogP 3.95, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): O=C(Cc1ccc(N(CCCl)CCCl)cc1)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: XJRKDTNXNNSYTM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.79, ALogP 3.98, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)NCc1ccco1
InChIKey: TYVHUMIIWNNPJR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.48, ALogP 3.5, HBA 8, HBD 1, PSA 95.32, QED 0.39
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(F)cc1
InChIKey: HQADHCKFOJNBQO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.34, ALogP 1.96, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC(=O)c1c(Cl)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: FIAZOXXQTRZNNL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 307.74, ALogP 4.3, HBA 3, HBD 0, PSA 47.03, QED 0.39
Compound (SMILES): C=CCn1c(S)nnc1OCc1ccccc1
InChIKey: HQHVIDWGWBKEJO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.32, ALogP 2.33, HBA 5, HBD 1, PSA 39.94, QED 0.65
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccccc2C(F)(F)F)C1
InChIKey: UKSQKFQRBFZICP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.55, ALogP 5.97, HBA 4, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=c1c(Cl)c2oc3ccccc3nc-2c2ccccc12
InChIKey: AGYLQHFTGWKECH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.7, ALogP 4.1, HBA 3, HBD 0, PSA 43.1, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: QRKBZGTWECLWEP-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.09, ALogP 1.25, HBA 5, HBD 2, PSA 140.6, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)cc1
InChIKey: FXGRIHXUIMOIJL-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.44, ALogP 4.5, HBA 5, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)NC(C)(C)C)nc2c1
InChIKey: MXUKRYOLSNJBPF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 293.39, ALogP 2.58, HBA 4, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CCCCCC1)Cc1ccc(Cl)cc1
InChIKey: SSWLFQGNSQQVDR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.92, ALogP 2.94, HBA 3, HBD 1, PSA 66.48, QED 0.78