lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1SC
InChIKey: BSUNJQOXPNXWJQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.48, ALogP 4.48, HBA 6, HBD 0, PSA 31.23, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)N=C1CCCC(O)=C1C(c1ccco1)N2
InChIKey: HAWULUXWQDUBDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 5.75, HBA 5, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: WRXLZVHQGNVPNO-SVUQCBNGSA-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 467.62, ALogP 6.64, HBA 3, HBD 0, PSA 39.92, QED 0.33
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N
InChIKey: UHMGUMDYSUGSAD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.47, ALogP 2.43, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Cc2nnc(C)s2)cc1
InChIKey: WHIIUCBIAWHMRH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.31, ALogP 2.58, HBA 4, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: HOVOSQGINWPYJW-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 Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.33, ALogP 2.86, HBA 7, HBD 1, PSA 73.85, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: JYOPBQURUBDKLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 531.63, ALogP 4.36, HBA 5, HBD 2, PSA 112.65, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)c1
InChIKey: WQYQLTRHDIBURB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.52, ALogP 4.88, HBA 7, HBD 2, PSA 93.46, QED 0.4
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2Oc2ccccc2OC)c(O)c1
InChIKey: SLIGTSUZRAYWEB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.42, ALogP 4.85, HBA 5, HBD 2, PSA 76.6, QED 0.58
Compound (SMILES): O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/Nc1ccccc1N1CCCC1
InChIKey: QMFFTQBCNJIWDR-DTQAZKPQSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 76686 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.41, ALogP 3, HBA 5, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)NCc1ccco1
InChIKey: BAJQFJZGCQJMPX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): CCN1CCc2nc(N)sc2C1
InChIKey: MSKNCRMLUUGTDB-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 = 11792.1 nM (pChEMBL 4.929999828338623)
Descriptors: MW 183.28, ALogP 1.1, HBA 4, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: NADWIAYODRTLEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.44, ALogP 3.33, HBA 5, HBD 2, PSA 118.41, QED 0.46
Compound (SMILES): Cc1cccc2nc(-c3ccco3)c(Nc3ccc4c(c3)OCO4)n12
InChIKey: VHYZVYWNMRZJFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): Cc1ccc(CN2CC(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)CC2=O)cc1
InChIKey: MWDLNELFKUZPPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 3.4, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: DRZNFRBKIZEALP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.33, ALogP 3.36, HBA 5, HBD 3, PSA 96.26, QED 0.41
Compound (SMILES): Cc1cccc(Nc2nc3ccccc3s2)c1C
InChIKey: ZCMZHHNZRORCCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.36, ALogP 4.66, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCOC(=S)SCC(=O)Nc1ncc(C)s1
InChIKey: CHUURBZOUBORJZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.41, ALogP 2.44, HBA 6, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(F)c3)CC2)cc1
InChIKey: JEYFUTBWKYTPLB-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 421.49, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): Clc1ccccc1-c1ncc(-c2ccccc2)o1
InChIKey: IZRRJUCIEXYYBW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.7, ALogP 4.66, HBA 2, HBD 0, PSA 26.03, QED 0.67
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1
InChIKey: VPBDWNHJPXRKRA-DVMWJLJYSA-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 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.43, ALogP 5.62, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
InChIKey: PEHZIMXGJRCCQT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 262.38, ALogP 3.6, HBA 4, HBD 0, PSA 53.75, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(F)c1
InChIKey: RYJBPOCJNPNZCL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1
InChIKey: LRMBMBPGFKLKDE-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 446.55, ALogP 4, HBA 6, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: LDYURYAXCISGAL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.09, HBA 6, HBD 1, PSA 113.68, QED 0.89
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: OAYBGKCDRQNOFP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 327.47, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccc(O)cc1)S(=O)(=O)CC2
InChIKey: XEKBBHLTGFJQJJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.43, ALogP 2.86, HBA 6, HBD 2, PSA 107.42, QED 0.81
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@@H]2C1=O)C1(OCCCO1)[C@H]1O[C@@H]1[C@H]3O
InChIKey: FEVFRDJKJYQGTD-AYOIDZNCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.36, ALogP -0.17, HBA 6, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: KLYKBGKWTGHMNS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.45, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): COc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1
InChIKey: HZVNREMABNFFPU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.84, ALogP 4.71, HBA 3, HBD 2, PSA 46.18, QED 0.67
Compound (SMILES): O=C(CNc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: KETOHIGKDROJRA-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 306.32, ALogP 4.04, HBA 4, HBD 1, PSA 72.24, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)c2c1
InChIKey: BSMNGCVIJNQDAI-CLFJUMGRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 429.53, ALogP 3.18, HBA 6, HBD 2, PSA 118.81, QED 0.56
Compound (SMILES): CCCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OCC)C(=O)N1
InChIKey: QLROYWKBPIURNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.49, ALogP 3.66, HBA 5, HBD 1, PSA 79.19, QED 0.45
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: OCAXFDULERPAJM-JKWVGCSGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1CCO
InChIKey: QDUBOZBRAPZKDO-ZHACJKMWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.4, ALogP 3.35, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1NCc1ccc(OC)cc1
InChIKey: ZKTSGGLGUCHGCS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.47, ALogP 6.01, HBA 7, HBD 1, PSA 82.82, QED 0.29
Compound (SMILES): O=C(O)C(=O)/C(=C\c1cccc2ccccc12)c1ccc2ccccc2n1
InChIKey: GIQGCIWBMMAIEN-RGEXLXHISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 4.58, HBA 3, HBD 1, PSA 67.26, QED 0.43
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3ccccc3n3cnnc13)C2
InChIKey: SCEARCRDIGYGFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 2.84, HBA 5, HBD 0, PSA 46.32, QED 0.54
Compound (SMILES): COCCNC(=O)c1cc2sc3ccccc3c2s1
InChIKey: GZBOGSVHLNBYHJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 291.4, ALogP 3.49, HBA 4, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: GAMGAUOEAAYTOE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.42, ALogP 3.97, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12
InChIKey: NGFYSVJWYNOJNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.28, ALogP 5.05, HBA 6, HBD 1, PSA 96.74, QED 0.41
Compound (SMILES): O=C(O)C1CSC(CCc2ccccc2)N1
InChIKey: OFMACPNNROAUSV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.32, ALogP 1.73, HBA 3, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccccc3)cc2)CC1
InChIKey: WRBUDWDUKVSBNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.41, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NZZKHBAIOKVFPR-QGOAFFKASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.49, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BZEQKGPLESLWSU-IQGXZWDMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 657.76, ALogP 4.35, HBA 7, HBD 0, PSA 105.99, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)n(C)n1
InChIKey: BYIUTBBPZFVDJL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.47, ALogP 3.34, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12
InChIKey: ZXXDKMMETGPUSV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.3, ALogP 1.39, HBA 8, HBD 0, PSA 104.29, QED 0.53
Compound (SMILES): Cn1c(S)nnc1-c1sccc1OCc1ccccc1
InChIKey: SKYWRIUZQXTRGB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.41, ALogP 3.41, HBA 6, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): c1nc(NCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCC4
InChIKey: VOTMZYIMJUXJCN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.57, ALogP 2.31, HBA 9, HBD 1, PSA 75.64, QED 0.65
Compound (SMILES): CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1Cc1ccco1
InChIKey: OYBPNKPXXAKELN-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 486.64, ALogP 4.58, HBA 9, HBD 0, PSA 73.27, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc32)oc2ccccc12
InChIKey: LOQUVEWCPHKFJK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.32, ALogP 3.94, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1
InChIKey: KQHCYSPQLCJYQP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.33, ALogP 3.54, HBA 3, HBD 1, PSA 51.8, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(SCc3ccc(F)cc3)nc2c1
InChIKey: NDZYDBLDEGHKTQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.49, ALogP 4.29, HBA 5, HBD 0, PSA 63.41, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2ccco2)nc2ccccc21)N1CCCCC1
InChIKey: UDOBLYMODKCMTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.37, ALogP 3.31, HBA 4, HBD 0, PSA 51.27, QED 0.75
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)c1
InChIKey: SHAAQEGZPYSJEA-WOJGMQOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.4, ALogP 3.12, HBA 5, HBD 1, PSA 92.26, QED 0.55
Compound (SMILES): CC(=O)/C=C1\SC=C(c2ccc(Br)cc2)N1c1ccccc1
InChIKey: NXWHLBUYBDDPIU-WQRHYEAKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.29, ALogP 5.43, HBA 3, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccccc2)CC1
InChIKey: QYDCJXMNEWJMRO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.51, ALogP 3.72, HBA 6, HBD 1, PSA 95.79, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc2nc3ccccc3nc12
InChIKey: AVEYIPXODFBJMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.37, ALogP 3.81, HBA 5, HBD 1, PSA 73.34, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(S)NC(NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl
InChIKey: PLTHSMADOFBPON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.84, ALogP 4.18, HBA 7, HBD 3, PSA 124.32, QED 0.08
Compound (SMILES): O=C(O)c1ccc2nc3c(nc2c1)-c1ccccc1C3=O
InChIKey: SBMPOUOCMITYEA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): CCc1nc(S)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIKey: IFKFPGMKZWAKND-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 62.98, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C)c2)cc1
InChIKey: WBZMDFUWSGUNDY-XSFVSMFZSA-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 360.41, ALogP 4.31, HBA 3, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): CCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: VYLAZODFNCTAOZ-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 280.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)NCc1ccccc1)c1ccccc1
InChIKey: RJLAPSOVENGNIF-CJLVFECKSA-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 401.46, ALogP 4.1, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1
InChIKey: JWIWASBOBFIAPX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2
InChIKey: QBSSNIZJAVVWPO-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 449.53, ALogP 5.09, HBA 6, HBD 0, PSA 68.98, QED 0.41
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: DIBJHQYMNIPBOP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 2, PSA 76.6, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1
InChIKey: DCBMPWOHVUQSQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.51, ALogP 3.64, HBA 5, HBD 1, PSA 96.69, QED 0.52
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCCN(C(=O)C5CCCCC5)C4)nc32)c1
InChIKey: BPELOIYCNAWXDY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.57, ALogP 3.88, HBA 7, HBD 1, PSA 97.03, QED 0.65
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: WFDWCXUCHPFPAX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.38, ALogP 3.25, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIKey: GUUPVMQMWBAVRD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.35, ALogP 3.24, HBA 6, HBD 1, PSA 98.08, QED 0.57
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: XKMWYIMATZNWHS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f2(ATP) assay
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIKey: JZUWMWNDAZWNFZ-HNNXBMFYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.48, ALogP 3.15, HBA 5, HBD 3, PSA 113.18, QED 0.62
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1
InChIKey: JDAKJOKHVHDECZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 7395 nM (pChEMBL 5.130000114440918)
Descriptors: MW 315.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21
InChIKey: YVQOVDQHEODGTH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 3.31, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2-c2c[nH]nc21
InChIKey: JIWOOKVVUNWVMP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 268.27, ALogP 2.81, HBA 4, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(Cl)cc1
InChIKey: NKCBAGNSBDJKEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.26, ALogP 4.38, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Br)o1
InChIKey: VIEBTCUOVVPUNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.23, ALogP 5.01, HBA 5, HBD 1, PSA 81.16, QED 0.51
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: WHYFQDIXMXWQAD-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 428.5, ALogP 2.32, HBA 8, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CCCCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
InChIKey: NVCLSXSHBDFPLR-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 52496 nM (pChEMBL 4.28000020980835)
Descriptors: MW 313.36, ALogP 1.8, HBA 6, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): Brc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1
InChIKey: PELALPFFXQJWQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.3, ALogP 5.14, HBA 3, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: CCAKBSJQJAVJQW-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 306.34, ALogP 2.38, HBA 4, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cccc1[N+](=O)[O-]
InChIKey: AKFVSSJKYYFAJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 3.63, HBA 5, HBD 2, PSA 87.51, QED 0.48
Compound (SMILES): O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: KOFJIGALKIKPGU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.49, ALogP 2.98, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1
InChIKey: ZOOONLBCMHMUGR-YBEGLDIGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.46, ALogP 3.46, HBA 6, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1
InChIKey: MCMXDPBCCHGEDA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.45, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): Brc1c(CSc2nncn2-c2ccccc2)nc2ncccn12
InChIKey: UWZTZMACYCZQHN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.27, ALogP 3.36, HBA 7, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): COC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1cc(C)ccc1C
InChIKey: STNXHZAWSYGXEO-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccccc2)N2CCCC32)cc1
InChIKey: NMGOVUSWQPVCMX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.44, ALogP 2.53, HBA 5, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(F)cc2)o1)c1c(C)n[nH]c1O
InChIKey: IACRSNRLSUSVQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.37, ALogP 3.74, HBA 5, HBD 4, PSA 110.96, QED 0.44