lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)c1ccc[nH]1
InChIKey: FQDWRBGRRCSTAE-SDQBBNPISA-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 294.33, ALogP 1.18, HBA 5, HBD 1, PSA 79.47, QED 0.5
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1CC
InChIKey: VMHVYSGYRFOAFE-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 440.53, ALogP 3.78, HBA 8, HBD 1, PSA 95.34, QED 0.38
Compound (SMILES): CSc1nnc2nc3c(c(O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIKey: JILFEYGCJNJTAA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.46, ALogP 3.98, HBA 6, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): CC[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: YSLCJHYOJSFWEV-IAGOWNOFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.36, ALogP 3.44, HBA 3, HBD 1, PSA 35.83, QED 0.94
Compound (SMILES): C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1
InChIKey: YARPKTMEHCQHGA-JPXKWFFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 736.2 nM (pChEMBL 6.130000114440918)
Descriptors: MW 280.36, ALogP 2.11, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): COC(=O)c1ccc(OS(=O)(=O)N(C)C)cc1
InChIKey: AMSLISGYVRVNQT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.28, ALogP 0.66, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1O
InChIKey: OOQQYSZSLAIKLR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.34, ALogP 3.16, HBA 5, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1cccc(C)c1
InChIKey: WGFWKUNVVXRAFF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.48, ALogP 5.3, HBA 6, HBD 0, PSA 70.28, QED 0.57
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2cc(C)nn2c1=O
InChIKey: ACSYOBBLSZCOTE-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 380.23, ALogP 3.34, HBA 6, HBD 0, PSA 65.6, QED 0.65
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: LGVMXZHJCQLYGN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.48, ALogP 4.26, HBA 4, HBD 0, PSA 49.33, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1ccc2nsnc2c1
InChIKey: NUXPDNBPCUUANQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.35, ALogP 2.63, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1OC
InChIKey: IGTBSJNQCCIEPE-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 341.41, ALogP 1.99, HBA 5, HBD 0, PSA 54.9, QED 0.83
Compound (SMILES): CC1(C(=O)c2ccccc2)C2c3c(ccc4ccccc34)OC(=O)C21C(=O)N1CCOCC1
InChIKey: KGGKQXXXUWSSQX-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 441.48, ALogP 3.59, HBA 5, HBD 0, PSA 72.91, QED 0.27
Compound (SMILES): Cc1ccccc1C(=O)NC(NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1
InChIKey: QOHGVMNLMQRELF-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 403.44, ALogP 4.07, HBA 4, HBD 2, PSA 101.34, QED 0.37
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1cccc2cccnc12
InChIKey: UIGIESUCEXWUOO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.32, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): CC1CCN(c2c(NCC3CCC(C(=O)N4CCCC(C)C4)CC3)c(=O)c2=O)CC1
InChIKey: VHSVYPARSNMOEX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.58, ALogP 3, HBA 5, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCN1CCN(c2ncnc3c2oc2nc(C(C)C)c4c(c23)CCC4)CC1
InChIKey: AQBJDILWVWIHLG-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 365.48, ALogP 3.53, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCC23C=CC(O2)C2C(=O)N(Cc4ccccc4)C(=O)C23)cc1
InChIKey: FIWVFKGPAZUXEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.45, ALogP 1.93, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): COc1ccc(OC)c(C(=O)c2oc3ccccc3c2NC(C)=O)c1
InChIKey: FSXWCCVGLWIGLM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.35, ALogP 3.64, HBA 5, HBD 1, PSA 77.77, QED 0.72
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: JRSIRPWLVZNJHD-SDQBBNPISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.3, ALogP 1.91, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: LFWZERUSUNIXPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.42, ALogP 2.78, HBA 6, HBD 2, PSA 149.47, QED 0.46
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2CCO)cc1
InChIKey: QVJPVVACHWWQGB-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 394.52, ALogP 3.9, HBA 5, HBD 1, PSA 49.08, QED 0.63
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YRKNTCTZCMJXTD-FQEVSTJZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.03, ALogP 2.15, HBA 6, HBD 1, PSA 113.09, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCNC(=O)c2ccncc2)cc1OC
InChIKey: YZRDKCWJZPIJFU-GQCTYLIASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 2.09, HBA 6, HBD 1, PSA 86.75, QED 0.44
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1
InChIKey: NVKCPLGCDUYPGW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.53, ALogP 2.76, HBA 7, HBD 1, PSA 114.9, QED 0.47
Compound (SMILES): CCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC
InChIKey: HWZZZMVBQRURTR-ACCUITESSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.51, ALogP 3.81, HBA 6, HBD 1, PSA 94.17, QED 0.33
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S
InChIKey: NUVGZZSFJUSOFV-AQTBWJFISA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.65, ALogP 4.23, HBA 8, HBD 1, PSA 75.94, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: OKANTFJGWJXVLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.44, ALogP 1.96, HBA 5, HBD 3, PSA 103.01, QED 0.44
Compound (SMILES): O=C(c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: LVNOBANIXXLSKR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.99, ALogP 4.82, HBA 5, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1
InChIKey: OQIXLVRBMMQBAP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.48, ALogP 1.44, HBA 8, HBD 1, PSA 102.24, QED 0.66
Compound (SMILES): CC[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: HOKQBDBHVDQCPK-IEBWSBKVSA-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 397.86, ALogP 3.94, HBA 5, HBD 0, PSA 62.21, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
InChIKey: YQMGMFNVMXLSPT-LKTVYLICSA-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 275.74, ALogP 4.18, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1Cc1ccco1
InChIKey: IGINCNKHRTYNLA-FNORWQNLSA-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 497.51, ALogP 3.7, HBA 9, HBD 0, PSA 111.83, QED 0.36
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1O
InChIKey: RDASNEXWIRCFSI-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 428.5, ALogP 3.11, HBA 10, HBD 1, PSA 136.96, QED 0.4
Compound (SMILES): Brc1ccc2nc(-c3cccs3)c(NCC3CCCO3)n2c1
InChIKey: VGORKQFGGLTDML-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 378.3, ALogP 4.42, HBA 5, HBD 1, PSA 38.56, QED 0.73
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1
InChIKey: OGHFNGPSEUQQHB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.33, ALogP 3.39, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIKey: XRKDWEAHGXWONL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.49, ALogP 2.24, HBA 4, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1ncc(Cl)cc1Cl
InChIKey: YTYQTUAYZGAARK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.22, ALogP 3.16, HBA 6, HBD 1, PSA 72.18, QED 0.73
Compound (SMILES): O=C(O)C[C@@H](C(=O)O)c1ccccc1[N+](=O)[O-]
InChIKey: REWALNXOIYDJFF-SSDOTTSWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.18, ALogP 1.24, HBA 4, HBD 2, PSA 117.74, QED 0.59
Compound (SMILES): CCOc1ccc(OCCN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: DDTBBIRKKQJGCM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.44, ALogP 3.25, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CCN(C)CC3)ncnc12
InChIKey: JMYTXWSBHSDZNI-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 313.43, ALogP 2.61, HBA 6, HBD 0, PSA 45.15, QED 0.69
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)ccc1C
InChIKey: WFLCJVLXABNRGL-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8588 nM (pChEMBL 5.070000171661377)
Descriptors: MW 229.28, ALogP 3.1, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccn1)c1cccs1
InChIKey: WYMBINPTLUFEPB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 377.43, ALogP 3.32, HBA 6, HBD 1, PSA 83.39, QED 0.69
Compound (SMILES): NC(S)=NN=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1
InChIKey: UYKWMBZZQYPKCP-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 97294 nM (pChEMBL 4.010000228881836)
Descriptors: MW 402.46, ALogP 2.12, HBA 7, HBD 3, PSA 135.83, QED 0.25
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: MJACNWDRPKKPNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.38, ALogP 4.84, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1cccc(OCc2nc3ccccc3n2CCOc2ccccc2)c1
InChIKey: XEYQZHVPLBTMJM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.44, ALogP 4.7, HBA 5, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3Cc2ccccc2)c1
InChIKey: VRXPBSGGJBDQFA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.42, ALogP 2.09, HBA 8, HBD 1, PSA 103.42, QED 0.5
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: ZQQJKBOHQADDFT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.34, ALogP 3.32, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1
InChIKey: JHCYIRWDDMYDOX-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 351.49, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c(O)n2)cc1
InChIKey: NJJZAYDQUWIFRJ-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 303.32, ALogP 1.54, HBA 5, HBD 3, PSA 104.31, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: UJAXGYYFOQMGHH-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 549.07, ALogP 4.83, HBA 7, HBD 1, PSA 102.01, QED 0.42
Compound (SMILES): O=C(CSc1ncnc2sccc12)Nc1ccccc1
InChIKey: LNRNCGLMKPIBBD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.4, ALogP 3.42, HBA 5, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)c(OC)c1
InChIKey: YUWKQWQYXAZYOO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.43, ALogP 3.19, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCCN(C)C)c2ccccc21
InChIKey: BKHWMKPSGUKEPI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.35, ALogP 1.9, HBA 6, HBD 1, PSA 80.41, QED 0.65
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: SBBZRFJERIUOTE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.31, ALogP 2.02, HBA 6, HBD 1, PSA 90.54, QED 0.74
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(C3CC3)c2=O)cc1
InChIKey: CCZNLDVIYVMNNF-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 3.95, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1
InChIKey: HCMMPLSOWUBZAH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.68, ALogP 3.59, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccccc1OCC(=O)NCCSCc1cccc(Cl)c1
InChIKey: MKRIWTBQLPDEMX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.88, ALogP 3.78, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C(c1csc2c1CCCC2)n1cccn1
InChIKey: YREXHXNSUMZDHN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.31, ALogP 2.51, HBA 4, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: XWKPTBDNPIEIDS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 380.43, ALogP 3.06, HBA 7, HBD 1, PSA 94.07, QED 0.52
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1
InChIKey: KKNUORWBNCPHAE-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 77840 nM (pChEMBL 4.110000133514404)
Descriptors: MW 400.55, ALogP 3.77, HBA 6, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): CC(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: HVGMHOGRDBHYJG-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 350.37, ALogP 2.89, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)c1
InChIKey: SWUZICIUGHTVCF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.56, ALogP 2.92, HBA 7, HBD 0, PSA 92.95, QED 0.53
Compound (SMILES): COC(=O)c1c(C(C)=O)cnc2ccc(Br)cc12
InChIKey: NXSYVIKDECWFPF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.13, ALogP 2.99, HBA 4, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): CCCCC1C(=O)NC(=S)NC1=O
InChIKey: IRSXYVMZLDSECN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.26, ALogP 0.32, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CCCNC(=O)c1ccc(-c2nc(CS(=O)(=O)c3ccc(C)cc3)c(C)o2)cc1
InChIKey: SVYYWPNXDKKXOI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 412.51, ALogP 4.07, HBA 5, HBD 1, PSA 89.27, QED 0.63
Compound (SMILES): C/C(Cl)=C\Cn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QRXRVWFDWJXAOS-XYOKQWHBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.87, ALogP 1.96, HBA 7, HBD 0, PSA 65.06, QED 0.83
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@@H]12)c1csc(N)n1.[Na+].[Na+]
InChIKey: FDRNWTJTHBSPMW-SMOFKPPFSA-L
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21
InChIKey: JBTJTOUYICDBPV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.32, ALogP 0.58, HBA 8, HBD 1, PSA 131.34, QED 0.87
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: MQACTXLMIUQQET-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 454.49, ALogP 2.62, HBA 9, HBD 0, PSA 106.16, QED 0.45
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(Cl)c(C(=O)O)c3)=NC2=O)c(Br)c(Br)c1O
InChIKey: IKFUZLXDBMLEGG-XGICHPGQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 562.62, ALogP 5.36, HBA 6, HBD 3, PSA 108.22, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C(C)N1CCSCC1
InChIKey: JIJZYUCEBRMYSP-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 391.49, ALogP 2.73, HBA 6, HBD 2, PSA 83.66, QED 0.74
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NC1CCCC1
InChIKey: WZXMSRZLSYCMAP-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 380.47, ALogP 3.08, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): C/C(NCc1ccccc1)=C(\C#N)C(=O)NCc1ccccc1
InChIKey: YQYQTSWURHLJCT-SDXDJHTJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 2.89, HBA 3, HBD 2, PSA 64.92, QED 0.64
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2F)SC1=S
InChIKey: WCRYAVDWVTWKPY-LZYBPNLTSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.35, ALogP 4.45, HBA 5, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): Cc1cc2occ(CC(=O)Nc3nccs3)c2cc1C(C)C
InChIKey: IUAGXTIMIFSBBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.41, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIKey: ISHFCEBZWJUYLA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10605.08 nM (pChEMBL 4.96999979019165)
Descriptors: MW 378.34, ALogP 3.1, HBA 6, HBD 2, PSA 117.72, QED 0.53
Compound (SMILES): Cc1ccc(OCC(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc1C
InChIKey: NZNWPKPNFPSTEP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 399.45, ALogP 5.3, HBA 4, HBD 1, PSA 68.54, QED 0.45
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3cc(C)on3)c(C)c2c1
InChIKey: HCBYEZZEQIMRQY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.29, ALogP 3.6, HBA 4, HBD 1, PSA 68.27, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC2CCCO2)cc1C
InChIKey: YHNZOFJSWGMHLE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.34, ALogP 1.54, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O
InChIKey: NKMWPVBBXQQCSJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 530.55, ALogP 1.81, HBA 9, HBD 2, PSA 129.89, QED 0.34
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccccc2C(=O)NCc2ccco2)n1
InChIKey: WSBAFSNRBUTHOA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 4.24, HBA 5, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCCC(C)C2)no1
InChIKey: BCUJGALTCWGBHZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.45, ALogP 3.85, HBA 5, HBD 0, PSA 55.57, QED 0.77
Compound (SMILES): Cc1ccc2nc3sc(C(=O)Nc4ccc(F)cc4)cc3cc2c1
InChIKey: GVFXMTBLDLUONK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.39, ALogP 5.15, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): COC(=O)c1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: HCNVBHRFKSJSTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 2.13, HBA 6, HBD 4, PSA 124.12, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)NCC3CCCO3)n2)cc1
InChIKey: ACRCBASIPXGFCH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.45, ALogP 3.26, HBA 5, HBD 1, PSA 77.25, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1
InChIKey: SGRDNVCTHUYPFW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 452.35, ALogP 5.61, HBA 4, HBD 2, PSA 68.82, QED 0.51
Compound (SMILES): Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIKey: UJWXGWODXMLTRS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.42, ALogP 3.06, HBA 6, HBD 0, PSA 89.34, QED 0.68
Compound (SMILES): C=CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIKey: HSICKIXOLVKQBG-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 362.46, ALogP 3.74, HBA 7, HBD 0, PSA 53.46, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c(Cl)c1
InChIKey: RTWNBHAWVXKYCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.04, ALogP 4.12, HBA 5, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(N)s2)cc1
InChIKey: WEVOCASZWAUYHD-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 233.34, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.82
Compound (SMILES): Fc1cc(F)c(F)c(SCCc2ccncc2)c1F
InChIKey: CLVYSEXRXAITAV-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 287.28, ALogP 3.97, HBA 2, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): O=C1NC(=O)C2(COC3(CCCC3)OC2)S1
InChIKey: GQILHDBOFLLPAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.28, ALogP 1.03, HBA 5, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)Cn2cccc2)c(OC)c1
InChIKey: MRPMLQQKAJUKQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 260.29, ALogP 2.14, HBA 4, HBD 1, PSA 52.49, QED 0.9
Compound (SMILES): COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: HNTGEFIVOJSMHJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.42, ALogP 3.84, HBA 7, HBD 1, PSA 92.87, QED 0.66
Compound (SMILES): Cc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)nc(C)c2c1
InChIKey: UGQWBNVAYOBOCC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.39, ALogP 4.45, HBA 5, HBD 0, PSA 68.92, QED 0.31
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIKey: ZDVRYTDPVREXKO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 553.42, ALogP 3.43, HBA 7, HBD 2, PSA 134.7, QED 0.32