lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(C1=CC(=O)C=CC1=O)c1ccc(O)cc1
InChIKey: UANJXPQIKSWBEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.26, ALogP 2.3, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): Brc1ccc(OCc2nnnn2-c2ccccc2)cc1
InChIKey: KQKNLKAWXPJGFB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.17, ALogP 3, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1
InChIKey: VDQNFNBQMODDJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.56, ALogP 4.15, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: SJKNLGFGOFDDJI-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 304.35, ALogP 4.16, HBA 4, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21
InChIKey: BKZOIKUBPIWBKV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.44, ALogP 4.17, HBA 5, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl
InChIKey: HUMJXLGUUGNQCK-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 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.19, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIKey: DLNCASBDPGAELF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.37, ALogP 3.45, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1
InChIKey: JKTNVICARSIWED-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCN(CC)C2
InChIKey: LVQLOMDPDLGKOX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.55, ALogP 4.33, HBA 5, HBD 2, PSA 53.93, QED 0.35
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1O
InChIKey: FDNAQCWUERCJBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 202.21, ALogP 1.15, HBA 3, HBD 3, PSA 75.35, QED 0.37
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1Cl
InChIKey: NVQNADPRMOAQOX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.92, ALogP 6.89, HBA 4, HBD 2, PSA 62.24, QED 0.15
Compound (SMILES): CC1CCC2C(=O)OC(COc3ccc(C(C)(C)C)cc3)CN2C1c1ccc(Br)cc1
InChIKey: DLEVNGZCWJKWOR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.45, ALogP 5.89, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCN1C(=O)/C(=C/N(C(C)=O)c2ccccc2)N(c2ccccc2)C1=S
InChIKey: NATNSCSPRLIHAB-JXAWBTAJSA-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 365.46, ALogP 3.53, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N
InChIKey: IQXWIEVGTRJIMO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.91, ALogP 5.38, HBA 5, HBD 1, PSA 66.88, QED 0.47
Compound (SMILES): CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O
InChIKey: PGEDVTVDANJKKT-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 276.29, ALogP 2.22, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CCC(C)n1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: TWYREVSRZOUUPF-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.34, ALogP 4.21, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RKEOUOWGUIBWRF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 2.92, HBA 9, HBD 0, PSA 95.56, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: FJZHGDHTWMAUJR-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 505.67, ALogP 5.11, HBA 5, HBD 1, PSA 51.71, QED 0.41
Compound (SMILES): CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccc(C)cc2)N1
InChIKey: FXSVNCBUPHSAAE-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 331.87, ALogP 4.52, HBA 3, HBD 2, PSA 27.63, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)c2ccccc2N(C(=O)OC)C1(C)C(=O)OCC
InChIKey: RQSALVQSWLKZPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.39, ALogP 2.93, HBA 6, HBD 0, PSA 82.14, QED 0.61
Compound (SMILES): O=C(CCNc1ccc(Cl)cc1)c1cccs1
InChIKey: ZZZFOCAZUGVOPL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.76, ALogP 4.09, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: JWRZUIOPOLDRQB-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 520.29, ALogP 6.42, HBA 5, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2
InChIKey: XGHUJWTXGMRXEL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.44, ALogP 2.74, HBA 6, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccs1
InChIKey: LHWVSPUTILVEAX-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 = 21490 nM (pChEMBL 4.670000076293945)
Descriptors: MW 358.44, ALogP 3.63, HBA 5, HBD 3, PSA 74.5, QED 0.62
Compound (SMILES): O=C(O)CSc1nc(-c2ccc(Cl)cc2)nc2c1oc1ccccc12
InChIKey: HFVNNRWQEUJIFN-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 370.82, ALogP 4.87, HBA 5, HBD 1, PSA 76.22, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)s1
InChIKey: DHJVUYGFVUBFEN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 322.23, ALogP 4.25, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccc(C)cc3)n2)cc1
InChIKey: RSDMLVLCJKCMTK-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.34, ALogP 3.74, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/C=C/Nc2ccccc2)SC1=S
InChIKey: SCCZIMZZRQKUKC-BHMUNWMQSA-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 344.5, ALogP 4.71, HBA 4, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): C/C(NCc1ccco1)=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: SHVAODZHNWYFND-KAMYIIQDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.32, ALogP 1.93, HBA 5, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): CCn1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: CPAZNRFBIAFEIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.73, ALogP 2.91, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O
InChIKey: XZUSGTNPSHIMTK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.48, ALogP 2.34, HBA 5, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1
InChIKey: XXLKVGMFWLLNDZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.46, ALogP 3.53, HBA 7, HBD 1, PSA 104.7, QED 0.66
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C)c1C
InChIKey: OEWMLSXMFBYVSZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3730 nM (pChEMBL 5.427999973297119)
Descriptors: MW 448.56, ALogP 3.35, HBA 9, HBD 1, PSA 103.41, QED 0.41
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: BOEIAUSQVSTKFK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.43, ALogP 4.62, HBA 6, HBD 1, PSA 78.67, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: DWJNWVICUPNAFY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.32, ALogP 2.18, HBA 4, HBD 2, PSA 85.33, QED 0.9
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cnccn1
InChIKey: KRGJYPPTBCQPGE-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 308.3, ALogP 2.57, HBA 5, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): c1ccc(CC2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1
InChIKey: CANICAMFUCVJTG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.43, ALogP 3.74, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): Cc1nc2sc(-c3ccccc3)nn2c(=O)c1Br
InChIKey: GUGVCERVYNWYFX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.19, ALogP 2.89, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): Fc1ccc(N2CCN(c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: GMIMVSZEPYEDIB-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 489.62, ALogP 4.66, HBA 7, HBD 0, PSA 44.73, QED 0.41
Compound (SMILES): CCn1c(SCc2ccccc2Cl)nc2ccccc21
InChIKey: AJGFJKPEPAPHEW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.83, ALogP 5, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1
InChIKey: NRAWNQIHDVDWOI-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 370.43, ALogP 2.88, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
InChIKey: TXVHTIQJNYSSKO-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 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ZKFSOTRFUFUSTP-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.41, ALogP 2.74, HBA 6, HBD 1, PSA 108.93, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: YCTQZDXUZREAOM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 2.91, HBA 6, HBD 1, PSA 74.07, QED 0.75
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2)N1Cc1ccco1
InChIKey: YPIADJABWAASFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.35, ALogP 4.05, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3)c12
InChIKey: HIPMWEIBNDUPSH-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 incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 326.41, ALogP 3.03, HBA 8, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): O=C(NCc1ccco1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: CJGXFHQJQPWRRG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.35, ALogP 3.39, HBA 7, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(O)cc23)CC1
InChIKey: WKNFADCGOAHBPG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.31, ALogP 2.68, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2
InChIKey: UAPDELYIMLZCAF-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 303.75, ALogP 2.81, HBA 5, HBD 2, PSA 71.84, QED 0.89
Compound (SMILES): CC(C)=NOCc1cccc(-c2cc(-c3ccccc3)no2)c1
InChIKey: DIROYVYHKDBHOT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.37, ALogP 4.92, HBA 4, HBD 0, PSA 47.62, QED 0.5
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCC#N)N2C1=O
InChIKey: COHYMRLCKRCOHK-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 298.37, ALogP 2.56, HBA 5, HBD 0, PSA 68.82, QED 0.84
Compound (SMILES): CCn1c(=O)n(CC(=O)NC2CCCC(C)C2C)c(=O)c2ccccc21
InChIKey: JIOIPFWJCUUZEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.45, ALogP 2.12, HBA 5, HBD 1, PSA 73.1, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc3cccnc23)cc1
InChIKey: FGIJPZDUXLSZJI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 3.89, HBA 3, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1
InChIKey: POCINPNNLOIUKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.51, ALogP 2.92, HBA 8, HBD 0, PSA 77.55, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCCc2ccccc2)c1
InChIKey: DPAODGVETVJQEJ-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 296.37, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)C1C(=O)c3ccccc3C1=N2
InChIKey: CJFWICNRVVUMQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 4.09, HBA 3, HBD 0, PSA 46.5, QED 0.79
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O
InChIKey: ZFHWEWJDCFGRBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.42, ALogP 4.49, HBA 4, HBD 2, PSA 50.08, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(C(c3cc(OC)ccc3OC)c3nnnn3Cc3ccco3)CC2)cc1.Cl
InChIKey: GXSXJULYIFWURO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.56, ALogP 3.25, HBA 10, HBD 0, PSA 90.91, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): Cc1ccc(SCC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: OVKDKTRSYHUXNE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.51, ALogP 5.92, HBA 3, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): c1cncc(-c2nc3c(ccc4ccccc43)[nH]2)c1
InChIKey: BWIYHUABQQFPHY-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 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): C(=C\c1ccccc1)\C=N\c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KNNZYQMTSPFAGR-NPFPINIASA-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 295.38, ALogP 5.67, HBA 1, HBD 0, PSA 12.36, QED 0.43
Compound (SMILES): CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(C)ccc21
InChIKey: GVNYBCABIUDOPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.52, ALogP 4.78, HBA 4, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCc2ccccc21
InChIKey: MFLPFOLXVMEQQD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.4, ALogP 3.5, HBA 4, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): COc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIKey: FWFAQKXRSUWPCY-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 254.29, ALogP 3.15, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1C(=O)c3ccccc3C1=N2
InChIKey: HDDXEITYHLPDCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.83, ALogP 4.75, HBA 3, HBD 0, PSA 46.5, QED 0.74
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)o1
InChIKey: MUDMJXLAPXGFRC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.58, ALogP 3.79, HBA 6, HBD 0, PSA 80.06, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCC(C)CC3)s2)cc1OC
InChIKey: BOHYLVZURWHVDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.52, ALogP 2.23, HBA 8, HBD 1, PSA 110.72, QED 0.71
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)ccc12
InChIKey: CVPNUVJYEGBRNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.41, ALogP 3.71, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): COc1ccccc1C1=NN(C2=NN=C(N)Cc3ncnn32)C(O)(C(F)(F)F)C1
InChIKey: UEUMNBQEMNBOQP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.34, ALogP 0.68, HBA 10, HBD 2, PSA 126.51, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1)c1ccco1
InChIKey: SOJRCMBZXNXENW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.37, ALogP 3.94, HBA 7, HBD 1, PSA 107.46, QED 0.5
Compound (SMILES): Nn1c(SCc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O
InChIKey: ODZKDVCDRZRHOR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.42, ALogP 2.59, HBA 7, HBD 1, PSA 78.73, QED 0.35
Compound (SMILES): Fc1ccc(-n2ncc3c(SCc4cccnc4)ncnc32)cc1
InChIKey: SYAXGWYHKCFRTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.38, ALogP 3.64, HBA 6, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(CC(C)C)oc1C
InChIKey: WYTBYQZYJIGCBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.39, ALogP 4.44, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): O=C(/C=C/Nc1ccccc1F)c1ccc(Br)cc1
InChIKey: NTXJZQOYBQSUBF-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): c1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: HAIKOEYFKVLEMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.33, ALogP 4.48, HBA 4, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C
InChIKey: ZYPIJMZFZOOYKV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.26, ALogP 2.73, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O
InChIKey: XLCGEIBTTFMGSS-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.44, ALogP 2.61, HBA 8, HBD 0, PSA 103.12, QED 0.49
Compound (SMILES): c1ccc2nc(CC[C@@H]3CCCCN3)ccc2c1
InChIKey: YSBPMMIOSDLMAM-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.35, ALogP 3.31, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): COC(=O)c1sc(=S)sc1C(=O)OC
InChIKey: UZKKFHMMXWDIPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.32, ALogP 2.11, HBA 7, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2OC)s1
InChIKey: YGTJGTVRGHXCQN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIKey: GFBWSSKAYMIFBC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 420.42, ALogP 3.47, HBA 7, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): CCCCSc1ccc2nc(-c3ccc(C#N)cc3)cn2c1
InChIKey: LGHHRSAZFFXDJG-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 = 7721 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.42, ALogP 4.77, HBA 4, HBD 0, PSA 41.09, QED 0.5
Compound (SMILES): Clc1ccc(/C=C/c2nc3ccccc3[nH]2)c(Cl)c1
InChIKey: ZUMIBXPTGMOQDK-SOFGYWHQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.17, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21
InChIKey: GPHAMDBKSWUEPZ-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 345.42, ALogP 1.4, HBA 5, HBD 1, PSA 73.1, QED 0.76
Compound (SMILES): COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2nc1O
InChIKey: VZYJEMXYCBICQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.58, ALogP 3.14, HBA 10, HBD 1, PSA 107.65, QED 0.32
Compound (SMILES): CCCCC(O)(CCCC)C(=O)NN(C(=O)CCl)c1ccccc1
InChIKey: XBDPOTMSYWVHJN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.88, ALogP 3.4, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): COC(=O)c1ccc(OCC(=O)c2ccccc2)cc1
InChIKey: BCQXPIIOARROPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.28, ALogP 2.73, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): Cc1ccc(C(S)=NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JPRGFUXVUPWSIO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.45, ALogP 3.41, HBA 3, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: MMCCNWDRAXHBEG-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 296.12, ALogP 3.3, HBA 3, HBD 1, PSA 51.47, QED 0.95
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: ALFMTFUIVUKCCM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): c1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1
InChIKey: RVWAKGRFWFNZQF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.31, ALogP 3.02, HBA 6, HBD 1, PSA 68.77, QED 0.63