lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
InChIKey: FHOZTGQNSUZCIN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.33, ALogP 4.36, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CCc1c(C)nc(S)c(C#N)c1C
InChIKey: IMLGWNWCXQYTLB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 192.29, ALogP 2.42, HBA 3, HBD 1, PSA 36.68, QED 0.69
Compound (SMILES): C=CCN(C(=O)CSC1=NC(=O)CN1C(C)=O)c1nc(C)c(-c2ccccc2)s1
InChIKey: RIRFWBYBUNDBHY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.54, ALogP 3.12, HBA 6, HBD 0, PSA 82.94, QED 0.66
Compound (SMILES): CCN1C/C(=C/c2ccc(OC)c(O)c2)C(=O)/C(=C/c2ccc(OC)c(O)c2)C1
InChIKey: UDVWXXKUVFFLEB-BUOZRGFLSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  12884 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.46, ALogP 3.49, HBA 6, HBD 2, PSA 79.23, QED 0.75
Compound (SMILES): O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: FJWFKZSMLBSIAT-LFVJCYFKSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 464.48, ALogP 5.21, HBA 4, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): COC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIKey: XZHUPIKVUNTZKK-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 301.3, ALogP 1.27, HBA 6, HBD 1, PSA 84.66, QED 0.84
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)c1C
InChIKey: JZWFUUKHNZTGMD-RMASLCFXSA-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 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): CC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: WHDGVTSUNXWOGB-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.91, ALogP 3.42, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): C=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O
InChIKey: PCHZXOFZULITOI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 3.57, HBA 5, HBD 1, PSA 50.93, QED 0.59
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(=O)OC(C)C)cc3c2ccn3C)c1
InChIKey: IILIXAATNWIPJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.42, ALogP 4.21, HBA 4, HBD 0, PSA 36.16, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c(C)c1
InChIKey: LYTQAQGSAFPSPH-JXAWBTAJSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.55, ALogP 5.36, HBA 8, HBD 3, PSA 110.51, QED 0.21
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n3ccccc3nc21
InChIKey: OPHQTJVEIIRCRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.41, ALogP 1.38, HBA 7, HBD 0, PSA 93.06, QED 0.5
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccco1
InChIKey: QWWLKDHKBJHNSI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.34, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2sccc2C)n(-c2nc3ccccc3[nH]2)n1
InChIKey: NQBSROWIFNQTPN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): NNC(=O)c1cccc(COc2ccccc2Br)c1
InChIKey: JSXKLQRJLWUDJY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 321.17, ALogP 2.63, HBA 3, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1
InChIKey: ATYVZTGIQBANCN-QBFSEMIESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.32, ALogP 4.84, HBA 2, HBD 0, PSA 30.21, QED 0.5
Compound (SMILES): Cn1cnnc1Sc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: PVHHKNYFQPGGSN-KRXBUXKQSA-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 382.4, ALogP 3.48, HBA 8, HBD 1, PSA 111.15, QED 0.3
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccccc12
InChIKey: USYRQXDHKXGTCK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  17900 nM (pChEMBL 4.747000217437744)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): COc1ccc(OCc2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIKey: XBTSSWGMHQSDTR-UHFFFAOYSA-M
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 465.61, ALogP 5.06, HBA 5, HBD 0, PSA 53.57, QED 0.34
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
InChIKey: GBRPEYDSQVXWKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.23, ALogP 4.01, HBA 6, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): O=c1oc2ccccc2c(Cl)c1CN1CCCCC1
InChIKey: LMMGOENYJITZTD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.75, ALogP 3.43, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC
InChIKey: XRACNDLDEFBNBB-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.18, HBA 7, HBD 1, PSA 98.46, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: JENKPKRUDSHSHI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.45, ALogP 3.5, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: LFBIGAVOWOLUCI-LDADJPATSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 97100 nM (pChEMBL 4.010000228881836)
Descriptors: MW 455.94, ALogP 5.63, HBA 5, HBD 1, PSA 70.75, QED 0.4
Compound (SMILES): CC(c1ccc(F)cc1)n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: CMDDTZPPUGICBW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.42, ALogP 4.53, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): NC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2
InChIKey: BEDOWVBPFLCOBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.38, ALogP 3.33, HBA 4, HBD 2, PSA 85.33, QED 0.77
Compound (SMILES): OCCN1CCN(C(c2cccs2)c2ccc3cccnc3c2O)CC1
InChIKey: SAAMDLFHGJROHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.49, ALogP 2.7, HBA 6, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIKey: HMRRSRJGYODNQI-GHXNOFRVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.23, ALogP 3.8, HBA 5, HBD 3, PSA 102.58, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIKey: ITZIQQNMTDHJTJ-DHZHZOJOSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.39, ALogP 4.08, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2
InChIKey: LVOYLLOLYGVLEE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.33, ALogP 3.34, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): Cc1cc(N)n2nc(-c3ccccc3)cc2n1
InChIKey: LFUQVYHILDSEMA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 224.27, ALogP 2.29, HBA 4, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: RMIYBPCILDWTJZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.84, ALogP 5.08, HBA 6, HBD 2, PSA 97.16, QED 0.49
Compound (SMILES): Cc1cc(O)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: ZUEIANXAXZFNTB-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 = 4963.01 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.41, ALogP 3.88, HBA 6, HBD 1, PSA 55.35, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: NMVJGIGSVTYBKH-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 339.4, ALogP 2.89, HBA 6, HBD 0, PSA 75.45, QED 0.8
Compound (SMILES): Cc1cc(/C=C2\SC(Nc3ccc(F)cc3)=NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BWYBGGZGRMKKDW-NDENLUEZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.55, ALogP 3.96, HBA 6, HBD 2, PSA 106.55, QED 0.56
Compound (SMILES): CCOc1cc(CNc2ccccc2SC)ccc1O
InChIKey: AVVSGWSNIJODSA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.4, ALogP 4.12, HBA 4, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
InChIKey: LCOYYIYBAKWSIQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.89, ALogP 2.95, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: GRERGNBRPOSGPD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.38, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): N#Cc1sc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N
InChIKey: LFJICCDPLURPSG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 8358 nM (pChEMBL 5.079999923706055)
Descriptors: MW 317.37, ALogP 4.68, HBA 5, HBD 1, PSA 75.84, QED 0.58
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)c(OC)c1
InChIKey: KDMUWRKNEZUEDC-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 435.52, ALogP 4.18, HBA 6, HBD 0, PSA 68.04, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIKey: OTKFTCXTXYFQAP-CMDGGOBGSA-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 = 17980 nM (pChEMBL 4.75)
Descriptors: MW 377.39, ALogP 3.62, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(OC(=O)c3cccs3)n2)cc1
InChIKey: RFFHSBOCCUWNEY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 94760 nM (pChEMBL 4.019999980926514)
Descriptors: MW 348.41, ALogP 2.71, HBA 7, HBD 0, PSA 78.26, QED 0.68
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1
InChIKey: NJODIZOLKGNJRX-INIZCTEOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 1927 nM (pChEMBL 5.710000038146973)
Descriptors: MW 447.57, ALogP 2.1, HBA 9, HBD 4, PSA 148.05, QED 0.39
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: HMNVBBZRQSHGFH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 38990 nM (pChEMBL 4.409999847412109)
Descriptors: MW 514.56, ALogP 4.82, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc(OC(=O)c3cccs3)n2)cc1
InChIKey: RFFHSBOCCUWNEY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 348.41, ALogP 2.71, HBA 7, HBD 0, PSA 78.26, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(=O)c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ONJTZVXDJCRNID-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.27, ALogP 2.74, HBA 5, HBD 3, PSA 125.33, QED 0.29
Compound (SMILES): CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1
InChIKey: HKIZYNHVHNRPKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.41, ALogP 2.16, HBA 5, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1cccs1
InChIKey: CIVKATGEQMQJKU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.47, ALogP 5.2, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CCOC(=O)C[C@@H](C(=O)OCC)[C@@H]1CCCCC1=O
InChIKey: BMKWDKJRIPMWTI-WDEREUQCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.32, ALogP 1.88, HBA 5, HBD 0, PSA 69.67, QED 0.69
Compound (SMILES): CC(C)N1CCC(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2CCO)CC1
InChIKey: MUNPOHATVIWYMF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.04, ALogP 4.34, HBA 5, HBD 1, PSA 43.09, QED 0.69
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(Nc3ccc(OC)c(OC)c3)c2c1C
InChIKey: CKMVPXUSFQBAIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.46, ALogP 4.25, HBA 8, HBD 1, PSA 82.57, QED 0.63
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)Nc2ccccc2)c2cccnc2)cc1
InChIKey: SFDFFXOKTUJXTQ-CABPOGFRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 549.63, ALogP 6.19, HBA 6, HBD 2, PSA 106.62, QED 0.23
Compound (SMILES): O=C(NCc1ccco1)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: JPCASFCINCOBEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 3.46, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N1
InChIKey: FWKDJZICUNRHMG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.37, ALogP 2.45, HBA 5, HBD 2, PSA 88.41, QED 0.66
Compound (SMILES): CC(=O)c1ccc(OC(=O)COc2ccccc2)cc1
InChIKey: DTIBXSPFOVBNLI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 270.28, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: PFIASSPOESNWJZ-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 461.52, ALogP 2.34, HBA 8, HBD 1, PSA 107.06, QED 0.64
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GSQHKKMZYTUPRP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.82, ALogP 3.51, HBA 4, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): CCCCSc1nn[nH]n1
InChIKey: ZQWPRRKKNOCZKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 158.23, ALogP 1.09, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C/c2nc(O)c3ccccc3n2)cc1
InChIKey: XCOGSWJYLKIUIA-FMIVXFBMSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 291.35, ALogP 3.57, HBA 4, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): COc1ccc(OC2C(=O)N(Cc3ccc4c(c3)OCO4)C2c2cccs2)cc1
InChIKey: BXKPXMPDZOLVTC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.46, ALogP 4.02, HBA 6, HBD 0, PSA 57.23, QED 0.58
Compound (SMILES): CCC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2
InChIKey: GHCQQPDRZPOLSG-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 287.39, ALogP 3.28, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)cc1
InChIKey: MEFPEHOIUQEMBJ-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 514.58, ALogP 5.06, HBA 4, HBD 1, PSA 83.55, QED 0.4
Compound (SMILES): Cn1c(CN2CCOCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: RSJRRCQLIAJGAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.45, ALogP 2.33, HBA 8, HBD 1, PSA 111.76, QED 0.46
Compound (SMILES): Cc1nccc2c1[nH]c1cc(O)ccc12.Cl.O
InChIKey: INUGWPNCFPOEQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): N#CCCN(C(=O)CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)c1ccccc1
InChIKey: REMWYVDNLQMZSM-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 515.54, ALogP 5.52, HBA 8, HBD 1, PSA 103, QED 0.26
Compound (SMILES): Cc1ccc(N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)cc1
InChIKey: CCUONORJTUMTFB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.42, ALogP 4.36, HBA 6, HBD 1, PSA 62.35, QED 0.71
Compound (SMILES): COc1cc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: QDPKXUYVYOYGCI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 471.57, ALogP 3.41, HBA 6, HBD 0, PSA 54.48, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1
InChIKey: BBGUDPSCRDUGGE-MDZDMXLPSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 269.3, ALogP 3.44, HBA 3, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1
InChIKey: RMRIJGKQEZWFCV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.41, ALogP 2.7, HBA 6, HBD 1, PSA 105.38, QED 0.85
Compound (SMILES): COc1ccc(CNCCc2ccc3c(c2)OCO3)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: GABZURVSZSFXQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 2.77, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1cc(Cl)cc(Cl)c1
InChIKey: VZGJTUBOCOLJES-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 431.2, ALogP 5.38, HBA 4, HBD 2, PSA 80.05, QED 0.58
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(Cc2ccncc2)CC1.O=C(O)C(=O)O
InChIKey: BAFDWXZUTIWWPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.28, ALogP 2.57, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AUZWCYVVRYTSST-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccc(Cl)cc3)c2cc1OC
InChIKey: VTCCTHOYAYIREA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.94, ALogP 4.69, HBA 6, HBD 0, PSA 74.6, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccccc2)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1
InChIKey: JKAGSVJDSVXETN-CCEZHUSRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 527.62, ALogP 4.75, HBA 6, HBD 2, PSA 108.83, QED 0.29
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)c(C)c1
InChIKey: FSKJQKGRUXJWEJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.52, ALogP 3.82, HBA 5, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccccc2)cc1
InChIKey: SLEZYJACBUTJQE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.52, ALogP 3.45, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3cnc(-c4ccccc4C)nc3)CC2)cc1
InChIKey: MZKNEWMEUNFXEE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.55, ALogP 4.28, HBA 5, HBD 1, PSA 58.48, QED 0.62
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: KGHFXHUZJZACIC-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 362.45, ALogP 2.21, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): CC(C)(C)NCc1cc(Cl)ccc1OCc1ccccc1F.Cl
InChIKey: YYFQSGRKWDLSMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.82, ALogP 4.95, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C(c2cccs2)C(C#N)=C(N)O1
InChIKey: FZUZMYPPIATCTR-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 334.35, ALogP 1.55, HBA 8, HBD 1, PSA 111.64, QED 0.83
Compound (SMILES): COc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: ROCQKUINMYAXAR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.44, ALogP 2.07, HBA 6, HBD 0, PSA 64.13, QED 0.77
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QUAMXMQHVOFDSQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.48, ALogP 1.59, HBA 7, HBD 1, PSA 84.46, QED 0.45
Compound (SMILES): Cc1cccc(NC(S)=NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIKey: HCONHPDUTHSFBP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.85, ALogP 5.9, HBA 2, HBD 3, PSA 53.49, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1
InChIKey: MNHKYILFRYVHFG-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 314.77, ALogP 3.33, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): C=CCn1c(C(C)NC(=O)CCC)nc2ccccc21
InChIKey: RCAJZAIBSPNGTE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.36, ALogP 3.2, HBA 3, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): CN1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3cc2C1
InChIKey: BVSKIWUKFBRSNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.46, ALogP 2.8, HBA 5, HBD 2, PSA 71.25, QED 0.76