lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2c3cc(OC)c(OC)cc3C(=O)N3CCc4ccccc4C23)CC1
InChIKey: IUBBGDHNTRKBEP-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 493.56, ALogP 2.84, HBA 6, HBD 0, PSA 88.62, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncc3ccccn23)cc1
InChIKey: OASRABFRIFANFK-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 297.38, ALogP 3.37, HBA 4, HBD 1, PSA 46.4, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: VAICQDPUQLXITQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.16, ALogP 4.3, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: QNGPKBTZYMVTCH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccc2ccccc12
InChIKey: KLOLGHXYZXYLLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.34, ALogP 2.23, HBA 9, HBD 1, PSA 121.95, QED 0.56
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccc(Cl)c2)o1
InChIKey: GUODPKRYIGVYGO-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 361.81, ALogP 4.7, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O
InChIKey: DBUTWVGFZXXEMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.34, ALogP 0.31, HBA 9, HBD 1, PSA 92.31, QED 0.74
Compound (SMILES): CCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: DDCMMHFKQIPWRB-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.16, ALogP 0.26, HBA 8, HBD 0, PSA 130.4, QED 0.41
Compound (SMILES): CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FMZYZGNBSCKVMO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.45, ALogP 4.13, HBA 6, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1
InChIKey: PWOGOWBCRZQGLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.4, ALogP 3.91, HBA 5, HBD 2, PSA 84.18, QED 0.37
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccsc2C(=O)OC)cc1
InChIKey: PISFGKBDZWQQFD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.37, ALogP 3.74, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3
InChIKey: YKFHNXSNIOSLPQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.41, ALogP 2.23, HBA 5, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1
InChIKey: AAFPEBOTHTYVHR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.48, ALogP 4.08, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CCOc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BPFFBBWNLNSARX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.67, ALogP 3.15, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c(C)c1
InChIKey: WXRYZLLUCPZJLF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIKey: VWCUKXQTSOQORL-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 442.54, ALogP 3.19, HBA 8, HBD 2, PSA 102.85, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C/c3nc(O)c([N+](=O)[O-])c(O)n3)c2C)cc1
InChIKey: FVRLLPQGILPLRC-RUDMXATFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.38, ALogP 3.38, HBA 8, HBD 2, PSA 123.54, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4ncccn4)C3)C2)cc1
InChIKey: RLRCGLAQFWIXSW-HXUWFJFHSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.44, ALogP 2.62, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCC2CC2)c2cccnc2)cc1
InChIKey: IQVOVBQFZJRFKK-VFDRSUSSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 527.62, ALogP 5.08, HBA 6, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): Clc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1
InChIKey: GMKOTCDQUJTHJW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.03, ALogP 5.27, HBA 7, HBD 0, PSA 56.07, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1
InChIKey: UXJCRLZUXXHYKN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 4.41, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1
InChIKey: HEANFNVQNLVDJH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.4, ALogP 5.37, HBA 5, HBD 1, PSA 71.44, QED 0.63
Compound (SMILES): CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1
InChIKey: SVCHIGZOOHBGBZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.33, ALogP 2.25, HBA 4, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccco4)c(=O)c3c2)cc1
InChIKey: BELJWIQTRDSEQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.5, ALogP 3.25, HBA 6, HBD 3, PSA 130.5, QED 0.36
Compound (SMILES): COC(=O)c1ccc(COc2cccc(C)c2C)cc1
InChIKey: VGRNVXLBDXQXIM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.33, ALogP 3.67, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1nc(O)c(C(=O)/C=C/c2ccccc2F)c2c1CCCC2
InChIKey: YXZKKQAZJWYKNB-ZHACJKMWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.36, ALogP 4.01, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1
InChIKey: QUNMJZUCPNYBMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.38, ALogP 1.47, HBA 6, HBD 1, PSA 67.6, QED 0.91
Compound (SMILES): CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1CC
InChIKey: SZYZAGGLWKZGQF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.45, ALogP 3.74, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(C(F)(F)F)cc1
InChIKey: BEURKHXNRCKYAI-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 281.23, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)n1-c1ccc(F)cc1
InChIKey: SGEJRPXLXMYFJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.85, ALogP 4.71, HBA 7, HBD 0, PSA 69.63, QED 0.45
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCCC1
InChIKey: FTXKXSJUAYLXKT-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 317.41, ALogP 2.37, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): COc1ccc(C(=O)c2cnc3cc4c(cc3c2C)OCO4)cc1
InChIKey: FOVKGWMMJGEVIV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.33, ALogP 3.51, HBA 5, HBD 0, PSA 57.65, QED 0.69
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2ccccc2c1
InChIKey: USMSLSUSNQWTKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.52, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): Cl.Cn1cccc1CNCCc1ccc(F)cc1
InChIKey: AKOUYUCETWHZTB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 232.3, ALogP 2.5, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(O)nc3)n2)c(C)n1Cc1ccco1
InChIKey: RUTVGLJFUSBQLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.46, ALogP 4.22, HBA 7, HBD 2, PSA 93.18, QED 0.53
Compound (SMILES): CNc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: HJPJXRXTEZFKCI-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 269.74, ALogP 3.99, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2cccs2)c1
InChIKey: QNJLLOLLEVWEEM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.43, ALogP 4.26, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc(C)s2)c1C
InChIKey: LIHGHSFNDSOTKM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3043 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.46, ALogP 2.89, HBA 7, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1
InChIKey: LLHKKDPTQAADSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.89, ALogP 5.3, HBA 5, HBD 0, PSA 61.19, QED 0.39
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: BXRMPMUACRVJJZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.94, HBA 5, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): CN(C(=O)CSc1nc(O)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1)C1CCCCC1
InChIKey: POSMACBQQYMFTM-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 438.6, ALogP 4.9, HBA 6, HBD 1, PSA 90.11, QED 0.53
Compound (SMILES): c1cncc(-c2noc(-c3cccc4ccccc34)n2)c1
InChIKey: CSPKDLLEGKVEMG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): N=C1S/C(=C\c2ccco2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: DWHKQRPRTKFGKY-HPAZJXPTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.32, ALogP 3.06, HBA 6, HBD 1, PSA 75.76, QED 0.86
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]21C
InChIKey: UWFYSQMTEOIJJG-KDUXJDSCSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(CC(C)C)on3)n2)cc1
InChIKey: GKXPFFIFPJDXTL-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 3.68, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): COC(=O)C1=C(NC(=O)CCCCl)CCS1
InChIKey: KTURFBBAZHJGMA-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 263.75, ALogP 1.64, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): Cc1ccc(O)c(Nc2nc3ccccc3c3nncn23)c1
InChIKey: NTCHKFSCFRAMGK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.31, ALogP 3.04, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): CC(=O)N(c1ccccc1)C(C)c1nc(C#N)c(C#N)nc1C
InChIKey: YGUKSUHOJOATSX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24530 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.34, ALogP 2.64, HBA 5, HBD 0, PSA 93.67, QED 0.87
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIKey: KDUJACDRNVZYBA-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 431.49, ALogP 3.43, HBA 5, HBD 0, PSA 71.97, QED 0.57
Compound (SMILES): CC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C
InChIKey: DHIFKOXFXKZZLO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.36, ALogP 3.15, HBA 5, HBD 0, PSA 66.64, QED 0.64
Compound (SMILES): N#C/C(=C/c1ccccc1[N+](=O)[O-])C(=O)NCc1ccco1
InChIKey: RYZFIRKNTOAJER-WQLSENKSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.27, ALogP 2.41, HBA 5, HBD 1, PSA 109.17, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccco3)n2)cc1
InChIKey: NMXSZDUTQGGQGY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.35, ALogP 2.13, HBA 5, HBD 1, PSA 77.13, QED 0.78
Compound (SMILES): COc1ccc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1
InChIKey: AKZAGKWRPYCFLH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.46, ALogP 2.18, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCN(C)CC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: FUIWCTNFFFMDPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.59, ALogP 2.6, HBA 7, HBD 1, PSA 74.68, QED 0.34
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N(Cc2ccccc2)Cc2ccco2)c1
InChIKey: QIYXXLIOZPSGPR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.51, ALogP 5.96, HBA 2, HBD 1, PSA 45.48, QED 0.54
Compound (SMILES): CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
InChIKey: DCYOADKBABEMIQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1
InChIKey: QMQIDJIRXPELEO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.86, ALogP 5.58, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nc2sc(CC)cc2c1=O
InChIKey: YRRDWZGAEKXPDY-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 376.53, ALogP 4.24, HBA 7, HBD 0, PSA 51.96, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIKey: GEHAMAGTWMETHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.4, ALogP 0.86, HBA 5, HBD 3, PSA 114.18, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1c2ccccc2Sc2ccccc21
InChIKey: PCYOICASRCTHMC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.61, ALogP 5.9, HBA 8, HBD 0, PSA 77.05, QED 0.27
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1
InChIKey: LWYNRLZDDGMVPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.47, ALogP 2.44, HBA 4, HBD 1, PSA 88.07, QED 0.84
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2F)c1C
InChIKey: IQXVSXSWELSBKG-CMDGGOBGSA-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 301.32, ALogP 3.45, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): COc1cc(CN2CCN(CCCc3ccccc3)C(CCO)C2)cc(OC)c1O
InChIKey: IUPGIWDYFGKKFV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.55, ALogP 2.91, HBA 6, HBD 2, PSA 65.4, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)[C@@H](O)[C@@H](C)[C@H](c2c(OC)c(OC)c(C)c(OC)c2OC)O1
InChIKey: RMHDUAVOJMBKRM-BIGNPOOSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.44, ALogP 2.54, HBA 8, HBD 1, PSA 92.68, QED 0.73
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(Cl)c1O
InChIKey: SDSUWSPCHAFZNZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCc1ncc(C(O)c2cccc3ccccc23)n1C
InChIKey: NLJSWZSQLCUAKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 3.22, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): O=C(Nc1cccc(-c2cn3cccnc3n2)c1)Nc1ccccc1F
InChIKey: CVNXJDNHMLEPAA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 347.35, ALogP 4.18, HBA 4, HBD 2, PSA 71.32, QED 0.58
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1nc2ccccc2[nH]1
InChIKey: CXXQEMDABUQNTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.35, ALogP 3.73, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): NNC(=O)c1ccc(CSc2nnc(O)nc2O)cc1
InChIKey: VJJGMUCWTYUBAM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.31, ALogP 0.18, HBA 8, HBD 4, PSA 134.25, QED 0.27
Compound (SMILES): Nc1nc2ccccc2n1C(=O)c1ccccc1
InChIKey: RQUFEIGQKKAODE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.26, ALogP 2.31, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: TUCDLBLAMFMQMH-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 428.46, ALogP 2.76, HBA 5, HBD 0, PSA 80.06, QED 0.68
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(C)cc4)ccc3n2)CC1
InChIKey: GJEWCNLRHIRFBV-FMIVXFBMSA-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 414.55, ALogP 4.65, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)c2ccccc2)no1
InChIKey: FOKCVIVMZLXPEL-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 420.49, ALogP 4.03, HBA 7, HBD 1, PSA 90.02, QED 0.37
Compound (SMILES): C[C@@H]1CC2(CCCC[N+]2(C)C)C[C@H]1C.[I-]
InChIKey: CFBAITDUOLAEJG-MNMPKAIFSA-M
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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 196.36, ALogP 3.05, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): Cc1csc2nc(COC(=O)c3cccc(NC(=O)COc4ccccc4Cl)c3)cc(=O)n12
InChIKey: HKYOEWPCMWNMSM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.93, ALogP 4.09, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1
InChIKey: YTHPYZAUZRMLDM-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.33, ALogP 0.34, HBA 6, HBD 3, PSA 148.57, QED 0.53
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)s1
InChIKey: MCUJGJCMGRDTIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 5.01, HBA 6, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1)c1ccccc1
InChIKey: CSCMZLZYBBADLD-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 421.91, ALogP 5.93, HBA 5, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): Cc1ccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc2c1C
InChIKey: VJQVXGBENFPNHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.44, ALogP 3.82, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC
InChIKey: GFIKCKAEERGLQO-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 487.51, ALogP 3.36, HBA 9, HBD 1, PSA 117.96, QED 0.56
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)cc1
InChIKey: YINGJTKOPVDVFF-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 436.51, ALogP 5.66, HBA 5, HBD 1, PSA 68.29, QED 0.42
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2C)cc1
InChIKey: WSDLDNDCELGMSU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.44, ALogP 2.65, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1
InChIKey: LMKLBYRLMXYCII-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.99, ALogP 5.54, HBA 7, HBD 1, PSA 85.59, QED 0.36
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCC1
InChIKey: QEAPFMFBESGNOY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.17, ALogP 3.88, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CC3CCC(C(=O)NCCCOC)CC3)c(=O)c2cc1OCC
InChIKey: UGZXEPWCTNRJAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.56, ALogP 2.45, HBA 7, HBD 2, PSA 111.65, QED 0.5
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1)NC1CCCC1
InChIKey: KJRZBNKCWMQGJU-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.49, ALogP 2.31, HBA 6, HBD 1, PSA 93.01, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N=C2N)cc1
InChIKey: CTVHFEWYCVIRFB-TWGQIWQCSA-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 234.28, ALogP 2.26, HBA 4, HBD 1, PSA 64.68, QED 0.85
Compound (SMILES): Cl.N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCC2
InChIKey: MTSMKSFUJHAEJI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 264.37, ALogP 2.99, HBA 2, HBD 1, PSA 28.78, QED 0.86
Compound (SMILES): Cc1ccc(SCCSc2nc(C)cc(O)n2)cc1
InChIKey: ZWOSZQZADRJSGY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 292.43, ALogP 3.68, HBA 5, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(Cl)cn1
InChIKey: KPDUCDBYAKSFJC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.75, ALogP 2.35, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): Clc1cccc(Cl)c1COc1nnc(-c2cccs2)c(-c2cccs2)n1
InChIKey: XKSRBQMMKISOKY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.35, ALogP 6.21, HBA 6, HBD 0, PSA 47.9, QED 0.38