lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)c2ccc(OC)cc2)c2ccccc2n1
InChIKey: ZAQWDOVEFXKWFO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.47, ALogP 2.75, HBA 6, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(F)c1
InChIKey: ITDLGYNNVUOGDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.27, ALogP 3.69, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cn1
InChIKey: ARBLZMLLAPLANK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.46, ALogP 2.08, HBA 5, HBD 1, PSA 82.61, QED 0.81
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccco2)CC1.O=C(O)C(=O)O
InChIKey: QXHDQUPJJKWXPG-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 309.37, ALogP 1.22, HBA 5, HBD 2, PSA 83.81, QED 0.77
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)NCc1cccnc1
InChIKey: YJMUDIPZGWAIED-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 311.34, ALogP 1.51, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KIYPXUMZIKCCEB-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 392.45, ALogP 3.02, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(O)c1ccc(N=NN2CCOCC2)cc1
InChIKey: LYXNLRWQOCAEPG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 235.24, ALogP 1.72, HBA 4, HBD 1, PSA 74.49, QED 0.81
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)c1
InChIKey: RFKOEHPVPBJEPR-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 355.44, ALogP 2.94, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: SUXAHTAROHSVTP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.4, ALogP 4.15, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC1(C)C2(C(=O)Nc3ccccn3)CCC1(C(Br)Br)[C@H]2Br
InChIKey: AYSYGAXXLZIKSF-SFNBMPIDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.03, ALogP 4.71, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN=C1SCc1c(F)cccc1Cl
InChIKey: CUARRNZIJIWSSN-UHFFFAOYSA-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 = 8146 nM (pChEMBL 5.090000152587891)
Descriptors: MW 384.89, ALogP 3.77, HBA 4, HBD 0, PSA 49.74, QED 0.81
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: VNGXGOZLJHNRJL-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 389.42, ALogP 3.02, HBA 7, HBD 2, PSA 104.29, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1
InChIKey: LOYUTPJWBXIAFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.49, ALogP 5.19, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1
InChIKey: DHMMBOPJUQCCRQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.51, ALogP 3.5, HBA 8, HBD 1, PSA 111.39, QED 0.42
Compound (SMILES): Cc1nc(S)c(C#N)c(C)c1CCC#N
InChIKey: BVAKKXVQFBBQNU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.3, ALogP 2.32, HBA 4, HBD 1, PSA 60.47, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1
InChIKey: AQTIQNPHRVACPN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.37, ALogP 2.52, HBA 6, HBD 2, PSA 106.39, QED 0.49
Compound (SMILES): Cn1ncc(C#N)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIKey: DFBJMPDGAASCPO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.74, ALogP 2.22, HBA 6, HBD 1, PSA 92.3, QED 0.92
Compound (SMILES): O=C(OCC(=O)N1CCCCCC1)c1cccs1
InChIKey: HFNIDBMRCUQANF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.35, ALogP 2.31, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(C)c1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: BRYNNKXDVPKYPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.38, ALogP 6.74, HBA 3, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): CN(Cc1cccs1)C(=O)CSc1nnnn1C
InChIKey: FDJNQJGFTDUOSC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 283.38, ALogP 1.02, HBA 7, HBD 0, PSA 63.91, QED 0.77
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: MZBRFCRHTHACGV-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 422.93, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1O
InChIKey: IDOCQZWNPSZARR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.45, ALogP 4.99, HBA 6, HBD 1, PSA 71.5, QED 0.46
Compound (SMILES): CCOC(=O)CSc1nc(N(C)C)nc(N(C)C#N)n1
InChIKey: OVMJZQGFHJOYTQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.36, ALogP 0.51, HBA 9, HBD 0, PSA 95.24, QED 0.32
Compound (SMILES): CCN(CC)C(=O)CSCC(=O)NCc1ccc(C(=O)OC)cc1
InChIKey: FQVOMYNFMWBKKM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.46, ALogP 1.69, HBA 5, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): N=c1c2c3c(sc2ncn1Cc1ccco1)CCCCC3
InChIKey: IDGIBZRJBBBNTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.4, ALogP 3.49, HBA 5, HBD 1, PSA 54.81, QED 0.74
Compound (SMILES): C=COC(=O)CSc1nc(-c2cccs2)ccc1C#N
InChIKey: LGKSSQBWNNFMIQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.38, ALogP 3.46, HBA 6, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CSCC(=O)O)CC2
InChIKey: HZZOGPRIKDDPMF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.48, ALogP 3, HBA 5, HBD 1, PSA 76.07, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCCCC2)C1.O=C(O)C(=O)O
InChIKey: DIZXDXOGWHVAJB-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.37, ALogP 4.07, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: NSJCIOZWWJRRDU-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 390.87, ALogP 4.57, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2cccs2)o1
InChIKey: QCQDJZKFYBCOKK-VOTSOKGWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.32, ALogP 2.98, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: DSTKAXBTHYRORR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 450, ALogP 3.23, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): COc1ccc(CCN2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC
InChIKey: JZVQNDZONHPAIL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 0.85, HBA 7, HBD 2, PSA 128.03, QED 0.5
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)cc2)cc1OC
InChIKey: VLCGMWOTEWSJRJ-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 351.4, ALogP 4.45, HBA 4, HBD 0, PSA 51.91, QED 0.66
Compound (SMILES): CNC(=O)/C(C#N)=C/c1ccc(-c2nc3ccccc3s2)o1
InChIKey: COKWDXDLRHMQJS-CSKARUKUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.35, ALogP 3.21, HBA 5, HBD 1, PSA 78.92, QED 0.59
Compound (SMILES): CC(Cc1ccco1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIKey: BMADKVZKOZTBGN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.41, ALogP 1.89, HBA 4, HBD 1, PSA 79.62, QED 0.87
Compound (SMILES): O=C(NC1CCCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: GVLXTBMWZDIKCU-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 325.45, ALogP 3.51, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CC(CNCC1CCCO1)COc1cccc2ccccc12
InChIKey: VOHCIXMVPQJCBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.41, ALogP 3.62, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4)c32)c2ccccc21
InChIKey: BBDXIMDSJRRLGZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.83, ALogP 3.08, HBA 5, HBD 2, PSA 108.03, QED 0.65
Compound (SMILES): O=c1c2cc(Cl)ccc2nc2ccc(N3CCCC3)nn12
InChIKey: RVIFGXJNKWJBHI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.75, ALogP 2.5, HBA 5, HBD 0, PSA 50.5, QED 0.65
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1
InChIKey: KXAHTHUGPBSXNS-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 488.57, ALogP 3.88, HBA 6, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): Cc1ccc(C(NC(=O)N2CC(C)OC(C)C2)C(Cl)Cl)cc1F
InChIKey: HVZZCOGLJCDBBM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.26, ALogP 3.8, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: ZNFVRFACFLNXFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.81, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C\NCc2ccc3c(c2)OCO3)C1=O
InChIKey: TZZITLDHICFNEX-SDNWHVSQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.4, ALogP 2.07, HBA 7, HBD 2, PSA 106.2, QED 0.56
Compound (SMILES): CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: LKRPDYLXZDXORB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.4, ALogP 2.63, HBA 6, HBD 2, PSA 110.28, QED 0.74
Compound (SMILES): Cl.Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1Cl
InChIKey: YKVDEYVZTISPPL-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 316.76, ALogP 4.42, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
InChIKey: XVOUBDZRBIYXSS-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.49, ALogP 2.35, HBA 5, HBD 0, PSA 83.72, QED 0.78
Compound (SMILES): Cn1c(CNc2ccc(F)cc2)nc2ccccc21
InChIKey: MWMHJOBJEKQQIB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.3, ALogP 3.32, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): COc1cc2c(cc1Cl)C(=O)C(F)(c1ccccc1)C(=O)N2
InChIKey: LMERJRVGFBHEIQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.72, ALogP 3.35, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)o2)C1
InChIKey: FJTHCMKBDIJNFI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 419.5, ALogP 2.98, HBA 6, HBD 0, PSA 93.89, QED 0.67
Compound (SMILES): CCOc1ccc(NC(S)=NN=C(S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: WFNVXQSKBQAFMR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 = 27316 nM (pChEMBL 4.559999942779541)
Descriptors: MW 414.48, ALogP 5.11, HBA 3, HBD 4, PSA 58.01, QED 0.24
Compound (SMILES): O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCc2ccccc21
InChIKey: NCDWMTHMSKAXPG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.42, ALogP 3.77, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): CCOCCCn1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIKey: GUXPDSLNXQVYEN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.55, ALogP 4.73, HBA 7, HBD 0, PSA 57.01, QED 0.24
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCCN1CCc2ccccc2C1
InChIKey: VGPXRFXMBOMBDW-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 415.54, ALogP 3.59, HBA 4, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): CC(C)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIKey: JWBABAFTULPGIA-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 272.38, ALogP 3.46, HBA 4, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccnc3Cl)n2)cc1OC
InChIKey: ZVJBPVOVKFEUJZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 544.94, ALogP 4.42, HBA 8, HBD 1, PSA 120.37, QED 0.31
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1CCc1ccccc1
InChIKey: AMNSXTYBGBTLBP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.37, ALogP 0.88, HBA 6, HBD 1, PSA 75.92, QED 0.78
Compound (SMILES): Cn1c(SCc2ccccc2)nnc1-c1ccncc1
InChIKey: WDMMTZDSTCLQFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.37, ALogP 3.17, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)n2)cc1
InChIKey: UKKBGPOSCXKRAV-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 381.46, ALogP 3.7, HBA 5, HBD 1, PSA 75.44, QED 0.73
Compound (SMILES): COCc1cc(Sc2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIKey: YWIQHRNOJXUJIY-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 342.85, ALogP 5.09, HBA 4, HBD 0, PSA 35.01, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: GYICFNXDEQEEFQ-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 349.46, ALogP 5.17, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): Cc1nc2oc3c(O)ncnc3c2c2c1COC(C)(C)C2
InChIKey: CCGSXAGOXGTTEN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.3, ALogP 2.64, HBA 6, HBD 1, PSA 81.27, QED 0.68
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: HDTAHVQUGITXLL-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 372.47, ALogP 3.82, HBA 6, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C
InChIKey: JUQDSFRVKMETHP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: OLVYPCHDIOWXLZ-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 252.23, ALogP -1.39, HBA 8, HBD 0, PSA 88.12, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: XLNBGXSUYFKJFF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2OC)c1
InChIKey: FTLHZZCUUXTBAF-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 401.45, ALogP 2.42, HBA 9, HBD 1, PSA 100.39, QED 0.57
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)sc2c1CCCCC2
InChIKey: JANMONVPRWEFGZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.49, ALogP 3.84, HBA 5, HBD 2, PSA 109.57, QED 0.39
Compound (SMILES): CC(C)Sc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: FKMQPNLAOTYLQI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.49, ALogP 3.91, HBA 5, HBD 0, PSA 49.15, QED 0.79
Compound (SMILES): COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: CONKVTOMAUDLAB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.55, ALogP 4.16, HBA 8, HBD 1, PSA 91.41, QED 0.35
Compound (SMILES): Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nccs1
InChIKey: VYQNSCQBALXPSO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.45, ALogP 4.29, HBA 6, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIKey: AOCOTVKZUPGBBT-UQBPGWFLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 4.44, HBA 6, HBD 2, PSA 89.79, QED 0.5
Compound (SMILES): COc1cccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4Cl)nn32)c1
InChIKey: HPLUGDRVHQZUOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.85, ALogP 3.38, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccco2)c(OCC)cc1-n1cnnn1
InChIKey: RNOVWKKVYMDOTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.43, ALogP 1.53, HBA 9, HBD 1, PSA 121.37, QED 0.58
Compound (SMILES): O=C(COC(=O)Cc1ccc(Br)cc1)NC1CCCCCC1
InChIKey: VONPLSXNEWOMLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.27, ALogP 3.37, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: SCNANPLSNGDYJM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.47, ALogP 1.75, HBA 7, HBD 1, PSA 107.36, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIKey: BRNSTQBPNYQXDP-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 2.46, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: WWPDFQGBFIREKS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1=CCS(=O)(=O)C1
InChIKey: SKVXXLKCNIDAQW-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 277.3, ALogP 0.64, HBA 4, HBD 0, PSA 71.52, QED 0.59
Compound (SMILES): CCc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1
InChIKey: KUPCWKONNCMYAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 3.21, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2cccc3ccccc23)cc1
InChIKey: FSPCMCVKNSABLN-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 424.55, ALogP 4.73, HBA 5, HBD 0, PSA 66.81, QED 0.57
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(-n2cnc3ccccc32)c2ccccc21
InChIKey: SLLKJHBUGBFIIC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.31, ALogP 2.79, HBA 6, HBD 0, PSA 82.96, QED 0.42
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1
InChIKey: CWOPWWUKVCBCML-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.4, ALogP 1.11, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: XRSWUUNDRHPQNZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.58, ALogP 3.16, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): Cc1ccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)s1
InChIKey: DCKMIMBFLXFUSV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.63, ALogP 4.83, HBA 7, HBD 0, PSA 53.86, QED 0.36
Compound (SMILES): CCCCCCCc1nc2nc(C)c(Br)c(O)n2n1
InChIKey: PRUKBSHAOKNJRU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.23, ALogP 3.41, HBA 5, HBD 1, PSA 63.31, QED 0.83
Compound (SMILES): COc1ccc(COc2ccccc2C(N)=O)cc1F
InChIKey: SJJSPGJHZMTLNR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.28, ALogP 2.51, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CCN1CCC(=NNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: PLOBYVFMAYCJEK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 317.48, ALogP 3.18, HBA 3, HBD 1, PSA 44.7, QED 0.81
Compound (SMILES): O=C1NCCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: QPSZHFMJGUIKJD-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 281.31, ALogP 2.97, HBA 2, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])cc1
InChIKey: NQIADKADQQLSDB-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 331.31, ALogP 3.21, HBA 8, HBD 0, PSA 112.27, QED 0.29
Compound (SMILES): Cc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CBDLCLFELXXBIS-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 395.45, ALogP 3.85, HBA 4, HBD 0, PSA 36.44, QED 0.74