lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1sc(=O)c2cc(S(=O)(=O)NC3CC3)ccc21
InChIKey: QFTYONXEHAAWFH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.36, ALogP 1.04, HBA 5, HBD 1, PSA 68.17, QED 0.92
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: TWJYFYDSBMWQJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 4.16, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1
InChIKey: JVNAUJPDGUYHKO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 6304 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.47, ALogP 2.15, HBA 5, HBD 1, PSA 97.38, QED 0.86
Compound (SMILES): Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1CC(F)(F)F
InChIKey: KNNBDLXNEJNNSQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3009 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.17, ALogP 3.41, HBA 5, HBD 0, PSA 56.89, QED 0.76
Compound (SMILES): COc1cc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc(OC)c1OC
InChIKey: DTVHIFQMJDOHJN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1
InChIKey: OPFHKZVTGNQIPZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12455 nM (pChEMBL 4.909999847412109)
Descriptors: MW 355.31, ALogP 3.59, HBA 6, HBD 2, PSA 127.62, QED 0.53
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-].NO
InChIKey: HUDAANOLZQAPKV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4146.3 nM (pChEMBL 5.380000114440918)
Descriptors: MW 256.22
Compound (SMILES): CC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: OBRFLLNCMPSLCI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 365.39, ALogP 3.71, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): COC(=O)c1cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc(C(=O)OC)c1
InChIKey: OUZAMIUVWNIIQH-GQCTYLIASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.36, ALogP 2.64, HBA 7, HBD 1, PSA 100.16, QED 0.63
Compound (SMILES): O=[N+]([O-])/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: MBJQESWKYNPHIO-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.3, ALogP 4.08, HBA 3, HBD 0, PSA 48.07, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIKey: VDBHGVMULPMSSJ-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 529.64, ALogP 4.11, HBA 7, HBD 4, PSA 151.51, QED 0.27
Compound (SMILES): Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c(Cl)c1
InChIKey: QEUPBOMAOJHTEO-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  401.41 nM (pChEMBL 6.395999908447266)
Descriptors: MW 377.26, ALogP 5.21, HBA 5, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2F)N3)cc1
InChIKey: CTTOGPAAVKCXEG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  62330 nM (pChEMBL 4.204999923706055)
Descriptors: MW 464.52, ALogP 5.15, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: JVCBUBRSGJOIKD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474.97, ALogP 3.88, HBA 6, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O
InChIKey: ABSIXFLNAQPVMG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 279.37, ALogP 1.77, HBA 5, HBD 1, PSA 50.26, QED 0.87
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c1cc(C#N)c1nc3ccccc3n12
InChIKey: HSPWJGKNKKDNIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.35, ALogP 4.15, HBA 5, HBD 0, PSA 58.91, QED 0.46
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4ccc(F)cc4)c3n2)cc1
InChIKey: GIKVRACFYYTPEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.39, ALogP 3.48, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1
InChIKey: RILWCXUGLLWATH-FYJGNVAPSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 484.58, ALogP 4.88, HBA 6, HBD 1, PSA 95.2, QED 0.42
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIKey: DMANTVHHICZKIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.44, ALogP 1.59, HBA 10, HBD 1, PSA 138.37, QED 0.51
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: RZSLKGYJTJOJGE-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 425.45, ALogP 2.7, HBA 7, HBD 2, PSA 105.39, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: VTQJCLGKBUKQCU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.35, ALogP 5.5, HBA 4, HBD 3, PSA 87.3, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1
InChIKey: ZBCZVYPNVVAGAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.46, ALogP 3.41, HBA 5, HBD 2, PSA 97.64, QED 0.6
Compound (SMILES): OC(C#Cc1ccccn1)c1cccs1
InChIKey: GHWRCWIUDGUIKF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.28, ALogP 2.23, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: QBDAEJRHUCSSPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.41, ALogP 5.99, HBA 4, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4.O
InChIKey: GDQZNUMWHOMFLJ-XSSYPTAWSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1ccc(Br)cc1
InChIKey: KZPCHVZEVQYJAW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 354.23, ALogP 3.48, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/C=C/N(C)C
InChIKey: DRFYKMQMGSHPPW-XYNPZBRDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.36, ALogP 2.97, HBA 3, HBD 0, PSA 35.91, QED 0.63
Compound (SMILES): CC(C)c1cccc2nc3c(c([Si](C)(C)C(C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: MJKHLZFTJSQVKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.6
Compound (SMILES): COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: XTEUFGPEIZSQEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.49, ALogP 3.79, HBA 9, HBD 0, PSA 93.29, QED 0.37
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccccc1
InChIKey: NMDRMVHJCSDRFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.49, ALogP 2.22, HBA 7, HBD 2, PSA 98.3, QED 0.52
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1
InChIKey: NGQONNCZPOHEFT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 257.32, ALogP 2.92, HBA 4, HBD 0, PSA 45.56, QED 0.83
Compound (SMILES): COCC1C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]4(C)[C@H]3C2=C(CN4C(=O)OC(C)(C)C)[C@H](C)C1COC
InChIKey: DUKJYOYRVFEOOI-MZKYGMSNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 627.72, ALogP 6.84, HBA 6, HBD 0, PSA 66.46, QED 0.24
Compound (SMILES): CCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: APMCAQLPSJAQQC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 3.32, HBA 6, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): Cc1csc(NC(=O)CSc2nsc(SCC(=O)Nc3nc(C)cs3)c2C#N)n1
InChIKey: LHPLNHDJOIBQPV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.66, ALogP 4.01, HBA 11, HBD 2, PSA 120.66, QED 0.46
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccco1
InChIKey: CYWCPVXKHNAXDK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.45, ALogP 3.64, HBA 7, HBD 1, PSA 104.01, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: YSVDSHLYEYRMLP-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 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIKey: PDNWQTIPSVDUJE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.58, ALogP 3.84, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): C=CCNc1oc(-c2ccc(OCC)cc2)nc1C#N
InChIKey: DHGVJYGRQZJFCK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.3, ALogP 3.21, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21
InChIKey: KHWYKLGSCKHCET-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.35, ALogP 3.91, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2
InChIKey: FWARKQAKPIPKQZ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.94, ALogP 5.23, HBA 7, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccn2)c(O)c2ccccc21
InChIKey: ZUFMARVSGCUMJI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 296.29, ALogP 1.29, HBA 6, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1
InChIKey: CBVFDFXPWIUTDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.59, ALogP 3.63, HBA 7, HBD 1, PSA 112.39, QED 0.51
Compound (SMILES): Cn1ccnc1C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NBNYVFRYCHQSQM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.45, ALogP 3.8, HBA 4, HBD 2, PSA 58.28, QED 0.89
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)oc2c1
InChIKey: LFHFGUIMPHNCDL-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 210.24, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: OSZBSJXLNJYIRY-BOPFTXTBSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 33810 nM (pChEMBL 4.46999979019165)
Descriptors: MW 442.52, ALogP 3.71, HBA 6, HBD 3, PSA 106.94, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](O)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-DLBZAZTESA-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 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1
InChIKey: FTJIXFYFNGABAO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.94, ALogP 4.58, HBA 6, HBD 0, PSA 65.8, QED 0.69
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OMTOMSQRXTWOTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.57, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): O=C1N=C(c2ccccc2)C(c2ccccc2)N1
InChIKey: UXKWMBYYIUTXCY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 9923.7 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.94, HBA 1, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C
InChIKey: DHODRICJAWWBRG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): c1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1
InChIKey: MMOBBISAVIKZPP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 464.62, ALogP 5.53, HBA 6, HBD 1, PSA 50.91, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: PBTVTHDWIQBZEY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.32, ALogP 4.32, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LSLBZAFVKUEBJS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 325.26, ALogP 5.64, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CNc1nnc(-c2cc3ccccc3oc2=O)s1
InChIKey: DZTWMCBALPGOQO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.29, ALogP 2.35, HBA 6, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIKey: BXTPTKSTDRONEX-XFXZXTDPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.34, ALogP 2.52, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1ccc(-c2noc(N(C)CC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WDMWJMVFRAYASA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 406.36, ALogP 3.84, HBA 6, HBD 1, PSA 80.49, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cccc(F)c2)cc1
InChIKey: AOUHEBALMWXJRC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: RTUWROWVOGOGQV-LOSJGSFVSA-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 477.47, ALogP 4.04, HBA 8, HBD 1, PSA 101.55, QED 0.57
Compound (SMILES): Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21
InChIKey: LZXXSXRXHPFAMP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.82, ALogP 3.72, HBA 5, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): Cc1cc2nc3s/c(=C/c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2cc1C
InChIKey: UYYLCRHWINADHX-RGVLZGJSSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1
InChIKey: DLLPLPZPRXRETP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 4.85, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CN(C)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIKey: FUAUHVLEKGYOBZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 13031 nM (pChEMBL 4.880000114440918)
Descriptors: MW 403.56, ALogP 4.76, HBA 6, HBD 1, PSA 53.94, QED 0.52
Compound (SMILES): O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: PUOCBSFTZJMQPP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.77, ALogP 1.96, HBA 5, HBD 2, PSA 72.06, QED 0.82
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCOCC2)ccc2cccnc12
InChIKey: TWVUZMQFOHDXGV-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 2363 nM (pChEMBL 5.630000114440918)
Descriptors: MW 321.38, ALogP 2.76, HBA 5, HBD 1, PSA 58.48, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(O)cc(O)c2)cc1
InChIKey: KEGJGQANZXEOEQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 216.24, ALogP 2.77, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CCOc1cc(C2NN=C(c3ccc(C)cc3)S2)ccc1O
InChIKey: OSJBTRFRWZKZJC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.41, ALogP 3.8, HBA 5, HBD 2, PSA 53.85, QED 0.9
Compound (SMILES): COc1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: RKWAQGJGOUNZHN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.34, ALogP 4.38, HBA 3, HBD 2, PSA 33.29, QED 0.73
Compound (SMILES): C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
InChIKey: SZRJZDDPKYJEDA-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 = 997.6 nM (pChEMBL 6)
Descriptors: MW 387.83, ALogP 4.55, HBA 5, HBD 1, PSA 83.6, QED 0.52
Compound (SMILES): CCc1ccc(C(=O)CN(C#N)c2nc(C)cc(C)n2)cc1
InChIKey: AFZDDVZZISKIDC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 2.83, HBA 5, HBD 0, PSA 69.88, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: XTTROILUQOLAFT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.77, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: JQPVGLUWXLZHRL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.4, ALogP 3.51, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): COc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2)cc1
InChIKey: FJQYKMPHCPKIQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 3.05, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIKey: CWYQYFSGMAQBRN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.34, ALogP 3.31, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): Nc1ccc(-c2nc3c(Cl)c(N)ccc3[nH]2)cc1
InChIKey: KYTYWNGTUQPVFG-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 258.71, ALogP 3.05, HBA 3, HBD 3, PSA 80.72, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIKey: VZYADZNYZDPHDV-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 15816 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.56, ALogP 3.1, HBA 7, HBD 3, PSA 144.55, QED 0.4
Compound (SMILES): COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3C(=O)N(C)[C@@H](Cc4ccc(O)c(c4)Oc4ccc(cc4)[C@H]3O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)cc1
InChIKey: TWOWSRSKGJSZHZ-LWVOUPCSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 772.86, ALogP 1.03, HBA 10, HBD 5, PSA 207.15, QED 0.26
Compound (SMILES): CCC(C)c1ccc(Nc2ncccc2C#N)cc1
InChIKey: BVFMRMYKLFNXLT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.33, ALogP 4.21, HBA 3, HBD 1, PSA 48.71, QED 0.89
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: AKUJBENLRBOFTD-RPRRAYFGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 2.47, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: DZHXZSMPYUMPNL-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.39, ALogP 3.52, HBA 5, HBD 0, PSA 72.64, QED 0.63
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FWBFBHJOMWWQBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 374.49, ALogP 3.23, HBA 5, HBD 0, PSA 59.38, QED 0.71
Compound (SMILES): CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIKey: XFIGYHUNCNSWNJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 257.33, ALogP 3.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: RZQZRHMSAFNHBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CCCCCCC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: OSQXCEIJJICKMP-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 456.98, ALogP 4.31, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): C(=C1\CCCC2=C1Nc1ncnn1C2c1ccccc1)\c1ccccc1
InChIKey: SAYZCJZXFRGCCR-NBVRZTHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.43, ALogP 4.81, HBA 4, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): COC(=O)c1cc(Cc2ccc(N)c(C(=O)OC)c2)ccc1N
InChIKey: XEZPSTVEIZNGRR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.34, ALogP 2.02, HBA 6, HBD 2, PSA 104.64, QED 0.66
Compound (SMILES): c1ccc2sc(SN3CCOCC3)nc2c1
InChIKey: MHKLKWCYGIBEQF-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 252.36, ALogP 2.64, HBA 5, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1
InChIKey: PSZFDQQWUGYIAD-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 359.81, ALogP 3.46, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): Fc1ccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)cc1
InChIKey: IYQQIGFXMZIXQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.41, ALogP 3.25, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): Cc1oc2cc(O)cc(C)c2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: XKMLBTUHJWBHIF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.36, ALogP 3.97, HBA 5, HBD 1, PSA 68.26, QED 0.6
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: PIJUBFDFJODMNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): Clc1ccccc1-c1nnc2sc(-c3ccc4c(c3)OCO4)nn12
InChIKey: ZTVKGIXTWDBFNZ-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 356.79, ALogP 3.9, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=Nc1cccc(CO)c1
InChIKey: QEXXQXQOKDLQOY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.27, ALogP 2.16, HBA 5, HBD 2, PSA 104.83, QED 0.67
Compound (SMILES): COc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1OC.Cl
InChIKey: SNNXKGFHWGONBN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 69.41, QED 0.57