lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(-c2nnc(N3CCN(c4ccccc4)CC3)nn2)n1
InChIKey: YQHYUMJOVHBQDR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.4, ALogP 1.4, HBA 8, HBD 0, PSA 75.86, QED 0.72
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c(C)c1
InChIKey: JNOUJXYFQNKREP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.47, ALogP 4.63, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): C[C@@]12CC(=O)NC1N(C(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1OC(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: KWBCDTPXEICAEJ-ZSPKOWADSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 576.49, ALogP 6.38, HBA 4, HBD 1, PSA 75.71, QED 0.22
Compound (SMILES): CC1CCCCN1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: USKUEZOWYKVFOP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.22, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): Br.Cc1ccc2nc(-c3ccccc3)cn2c1
InChIKey: WLMOPLUUCOSEOE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)cc1
InChIKey: HGIZFFRAMZIBOQ-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 310.4, ALogP 3.42, HBA 5, HBD 1, PSA 65.09, QED 0.92
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1
InChIKey: KKUVBNDJMHSUHC-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 404.47, ALogP 6.24, HBA 4, HBD 2, PSA 62.24, QED 0.18
Compound (SMILES): Cc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: VCMOUKRNRJUVOH-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 417.49, ALogP 1.47, HBA 6, HBD 2, PSA 110.41, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)cc1
InChIKey: HMYCCXRTSBXJJM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.55, ALogP 3.46, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Cc1ccc(/C=C2/Sc3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3NC2=O)cc1
InChIKey: CDAKNNRYMHRZQR-KGENOOAVSA-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 = 5881 nM (pChEMBL 5.230000019073486)
Descriptors: MW 436.53, ALogP 4.06, HBA 5, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nn(CC)cc2Br)cc1
InChIKey: SWMAYELXHPEERP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.22, ALogP 3.09, HBA 5, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1Cl
InChIKey: SMTQQLWDNFVGNI-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 534.42, ALogP 4.24, HBA 6, HBD 1, PSA 105.67, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: YCUXWFHVKAUACU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccncc2)C2=C(O)CCCC2=N1
InChIKey: CKAMYLGHNSIETJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.42, ALogP 4.67, HBA 4, HBD 2, PSA 74.58, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IQEZFIOAIBFUAF-UHFFFAOYSA-M
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 352.46, ALogP 5.52, HBA 1, HBD 0, PSA 13.11, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2)cc1OC
InChIKey: FFRBGQHKTDLIBA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 448.48, ALogP 4.18, HBA 5, HBD 3, PSA 113.79, QED 0.37
Compound (SMILES): O=C(OCCCOc1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: AONFADPMCKXGFA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.29, ALogP 2.86, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): Br.Cc1ccc(C(=O)CSc2nc3ccccc3o2)cc1
InChIKey: ISANSRMKIOEEKH-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 283.35, ALogP 4.11, HBA 4, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c(C)c1[N+](=O)[O-]
InChIKey: NTNFSMLRXCUIOB-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 433.32, ALogP 2.47, HBA 8, HBD 1, PSA 127, QED 0.42
Compound (SMILES): COCCCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N
InChIKey: PUDKSUOPPOPELX-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 356.21, ALogP 3.88, HBA 6, HBD 1, PSA 80.31, QED 0.72
Compound (SMILES): CCN(CCCNC(=O)CC(C(=O)N1CCc2ccccc21)n1ccnc1)c1cccc(C)c1
InChIKey: BHJFKUFPYBTSNB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.59, ALogP 3.74, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=S)NC(=O)c3ccc(OC)cc3)ccc21
InChIKey: AIPGLPIZVGUWAQ-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 = 5868 nM (pChEMBL 5.230000019073486)
Descriptors: MW 411.49, ALogP 2.32, HBA 6, HBD 3, PSA 97.28, QED 0.45
Compound (SMILES): Oc1nc2ccccc2nc1-c1ccc(Cl)cc1
InChIKey: JMDMUDORVGKKNF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): O=C(c1cc(C(=O)NCCc2ccccc2)c(=O)n(CCc2ccccc2)c1)c1cc(Cl)ccc1O
InChIKey: YIYVJRHVGVYBNW-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 500.98, ALogP 4.65, HBA 5, HBD 2, PSA 88.4, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc(=O)c3ccccc3o1)CC2
InChIKey: PRFJYQLSNDGAOJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 3.01, HBA 5, HBD 0, PSA 68.98, QED 0.71
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1ccco1
InChIKey: DEJRQMAIVDQXEI-FNORWQNLSA-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 386.76, ALogP 4.06, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1ccccc1F
InChIKey: FVWUAEMADGZQHX-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 239.25, ALogP 2.82, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Cc1cccc(COCC(CC(C)C)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CCC2=O)c1
InChIKey: SAEHMIZWWOZNAP-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 478.68, ALogP 5.6, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCc1ccco1
InChIKey: PQSFRDWMKRBQFN-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 417.49, ALogP 3.02, HBA 7, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1
InChIKey: LURCSFJFVSQPEV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.36, ALogP 0.86, HBA 6, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: QYPWPNOSEXYASH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.43, ALogP 2.87, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCC(C)n1[nH]c(=O)cc1N
InChIKey: RXDUGOJOOXUICD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 155.2, ALogP 0.73, HBA 3, HBD 2, PSA 63.81, QED 0.66
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])N1CCc2ccccc21
InChIKey: PBDJNLWZCDVCDY-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 299.29, ALogP 1.96, HBA 5, HBD 0, PSA 85.57, QED 0.64
Compound (SMILES): O=c1c2cccnc2n(-c2ccccc2)n1Cc1c(Cl)cccc1Cl
InChIKey: ZQVGQBGNWOWBKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.24, ALogP 4.54, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccccc1
InChIKey: GOVAVKKJJOYIJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.35, ALogP 1.47, HBA 3, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)Nc1ccccc1
InChIKey: DSENEJPDFNKQJA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.11, ALogP 2.22, HBA 4, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): Cn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2
InChIKey: CHYUQQITEJIZQD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.47, ALogP 4.11, HBA 8, HBD 0, PSA 62.06, QED 0.5
Compound (SMILES): Cc1ccccc1NN=Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: BOMYWMDOWZRKKI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 313.32, ALogP 1.38, HBA 7, HBD 2, PSA 109.43, QED 0.56
Compound (SMILES): CSC1=C(C#N)C(=O)NC(c2ccccc2O)S1
InChIKey: BMYPWEVZWIEMRP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  45160 nM (pChEMBL 4.34499979019165)
Descriptors: MW 278.36, ALogP 2.35, HBA 5, HBD 2, PSA 73.12, QED 0.87
Compound (SMILES): C=CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: PRMSONUFOPCKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.47, ALogP 4.19, HBA 6, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: DFUPXCUMYQVTGP-GFMRDNFCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 2.56, HBA 5, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): CC1NC2(C(=O)N(Cc3ccccc3)c3ccccc32)C2C(=O)N(c3ccccc3)C(=O)C12
InChIKey: ZKLSTLYBTHUDFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.5, ALogP 3.23, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): O=C(O)c1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1
InChIKey: TYLPTGMQARBNQU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.72, ALogP 3.33, HBA 4, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)/C=C/c2ccccc2)n1
InChIKey: XSAMPDYYLMBKCE-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 2.35, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NWLCRJHSOYZHBJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.55, ALogP 3.12, HBA 7, HBD 0, PSA 90.19, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1
InChIKey: BDBMRIPVHSVQIY-TWGQIWQCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.22, ALogP 1.24, HBA 4, HBD 1, PSA 68.54, QED 0.62
Compound (SMILES): CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1
InChIKey: FOLDBZBVJKOTQF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.45, ALogP 3.19, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)cc4)CC3)cc21
InChIKey: YMBBRFTWUIAWGK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 500.53, ALogP 2.83, HBA 6, HBD 2, PSA 94.88, QED 0.53
Compound (SMILES): COc1ccc(N=C(S)NCCc2ccccc2)c(OC)c1
InChIKey: BOIDYUFUYAGDJV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.43, ALogP 3.45, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: SVCZXAXMRFPDKP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 3.1, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: DDZIXOYVCDSJBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.28, ALogP 2.76, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
InChIKey: LGJBTFOFTLOYMR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 429.48, ALogP 3.86, HBA 9, HBD 2, PSA 101.23, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc23)C1
InChIKey: CXHSQLAKNRISGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.4, HBA 6, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1
InChIKey: NBLRBAAUKAQSMU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.46, ALogP 5.43, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(NC(=O)c2ccc(F)cc2)C3)cc1
InChIKey: NKEZYVHBLJLVIU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 366.48, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1cc2cc(CN(Cc3cccnc3)C(=O)NCc3ccccc3)c(O)nc2cc1OC
InChIKey: MBENVHPUZJYPSD-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 458.52, ALogP 4.26, HBA 6, HBD 2, PSA 96.81, QED 0.41
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: YOZSMIXLZCQBQX-WMZHIEFXSA-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 421.45, ALogP 2.59, HBA 6, HBD 2, PSA 86.25, QED 0.67
Compound (SMILES): CCCOc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: ZWKUQWHFPHHISH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.31, ALogP 2.55, HBA 4, HBD 2, PSA 50.8, QED 0.8
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: OEYJYVYTFSKKEI-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 326.35, ALogP 2.61, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): COc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1C
InChIKey: TZGJLEFQFYYRDS-QBILMKHKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.54, ALogP 2.72, HBA 8, HBD 1, PSA 117.18, QED 0.56
Compound (SMILES): COc1ccc(OCCNc2cc(N3CCCCC3)ccc2[N+](=O)[O-])cc1
InChIKey: WQWNBRGPIFQDJL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.44, ALogP 4.08, HBA 6, HBD 1, PSA 76.87, QED 0.43
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCc2ccco2)c2ccccc21
InChIKey: RJVXGJXZHGXNKL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.31, ALogP 3.13, HBA 6, HBD 1, PSA 90.31, QED 0.58
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3cccc(OC)c3)ccc2C)cc1
InChIKey: PFAMKNZCQVOWBN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.55, ALogP 3.18, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: GPLYEGKLYDKKAN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.21, ALogP 2.55, HBA 3, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c2c(nc3c1CCC3)CCCC2.O=C(O)C(=O)O
InChIKey: VLEDNPCWYBSEIF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.5, ALogP 2.44, HBA 5, HBD 1, PSA 78.68, QED 0.84
Compound (SMILES): CCC(CC)c1nnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
InChIKey: JEDGMMCWPNJHPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.5, ALogP 3.2, HBA 7, HBD 1, PSA 93.65, QED 0.78
Compound (SMILES): COc1ccc(C2NC(c3ccc(OC)cc3)C([N+](=O)[O-])C(C)(C)C2[N+](=O)[O-])cc1
InChIKey: PHVJOZFYTCDHBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.45, ALogP 3.41, HBA 7, HBD 1, PSA 116.77, QED 0.57
Compound (SMILES): Cc1cc(-c2nc(C)c(C(=O)NN)s2)no1
InChIKey: RLXHPJXRLUNGIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.27, ALogP 1.02, HBA 6, HBD 2, PSA 94.04, QED 0.46
Compound (SMILES): CC(C)n1c(CCC(=O)O)ccc1-c1ccccc1
InChIKey: QBGUTQMFRWEQOX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.33, ALogP 3.75, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCCOC)CC1
InChIKey: SQCUFAIXXMMFFM-SAPNQHFASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.51, ALogP 0.81, HBA 8, HBD 1, PSA 102.97, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(NC(=O)c1ccc(Cl)c(Cl)c1)CS2
InChIKey: FMLLEKBBEOZUAZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.27, ALogP 4.39, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3c(C)ccc([N+](=O)[O-])c23)cc1
InChIKey: GSMDYTDOYPSMKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 4.81, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(-c2nn3c(C)nnc3s2)cc1C
InChIKey: QUCMWWQYDCDCDX-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 301.38, ALogP 2.82, HBA 6, HBD 1, PSA 72.18, QED 0.81
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)n2)c1
InChIKey: HVKFBIGLGBTJPR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 459.91, ALogP 3.07, HBA 7, HBD 1, PSA 107.48, QED 0.56
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2csc(N)n2)cc1
InChIKey: DHOLANZQZREZAL-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 289.4, ALogP 3.91, HBA 4, HBD 2, PSA 68.01, QED 0.79
Compound (SMILES): COc1cc(NC(=O)CN2c3ccccc3CC2C)cc(OC)c1OC
InChIKey: HBYYVPXZGCPKQM-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.42, ALogP 3.1, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): Cn1c(=O)c2c(nc(S)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: FULUDSQAMYAPHN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.8, ALogP 1.42, HBA 7, HBD 1, PSA 61.82, QED 0.72
Compound (SMILES): CC1CCN(CC(O)COCCC23CC4CC(CC(C4)C2)C3)CC1.Cl
InChIKey: FLFPFQLVPIAIJC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.53, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1
InChIKey: HGTVASIJTSGWKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.59, ALogP 4.74, HBA 6, HBD 0, PSA 73.37, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: UGICRKWJFNHPOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 15958 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.81, ALogP 3.71, HBA 6, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): Cc1ccc(OC(=O)c2ccc3snnc3c2)cc1
InChIKey: LVMNBWVOANOHJB-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 270.31, ALogP 3.22, HBA 5, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): Clc1ccccc1C1CC(c2ccccc2)Nc2ncnn21
InChIKey: MEYFTBIXXHZJJB-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 310.79, ALogP 4.08, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PAZPQIYCQUPDAJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.42, ALogP 1.98, HBA 5, HBD 2, PSA 104.39, QED 0.69
Compound (SMILES): COC(=O)Sc1nnc(-c2ccc(Br)cc2)o1
InChIKey: DRRLCHDCKRUBPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.15, ALogP 3.36, HBA 6, HBD 0, PSA 65.22, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccc(=O)oc1)c1ccccc1
InChIKey: QUTXSERKGMGPSH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.26, ALogP 2.13, HBA 3, HBD 1, PSA 59.31, QED 0.9
Compound (SMILES): Cc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCCC3
InChIKey: MKSMMQPPNVFAHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.79, ALogP 1.95, HBA 5, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(OCC(C)=O)cc3oc2=O)cc1
InChIKey: QVHYPHXAPNBFSS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.36, ALogP 3.74, HBA 5, HBD 0, PSA 65.74, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2C(=O)O)c(C(=O)OCC)c1C
InChIKey: GMQIBMQWNBVSBS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 405.43, ALogP 3.36, HBA 7, HBD 2, PSA 119, QED 0.68
Compound (SMILES): COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2ccco2)cc1
InChIKey: NYRLUCYGETUJIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.55, ALogP 5.52, HBA 3, HBD 2, PSA 53.43, QED 0.39
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: CATKSXIRUDFSIO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.47, ALogP 2.29, HBA 7, HBD 1, PSA 132.68, QED 0.36
Compound (SMILES): COc1cccc(C(=O)NC(=O)Nc2cc(C)on2)c1
InChIKey: NOSQNWRPRJGFLP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.26, ALogP 1.95, HBA 5, HBD 2, PSA 93.46, QED 0.89