lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)cc(-c4ccccc4)nc23)cc1
InChIKey: KIGHANJKBGICIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.38, ALogP 4.41, HBA 7, HBD 2, PSA 101.16, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1
InChIKey: COSJBNDYARRWGP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.51, ALogP 4.6, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)C[S+]([O-])C2
InChIKey: AYIUCVCFEKOUAV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.5, ALogP 4.07, HBA 4, HBD 1, PSA 69.98, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: ORFRYRQRUGAYHN-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 355.42, ALogP 3.87, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O
InChIKey: AGKRHAILCPYNFH-DUQSFWPASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.56, ALogP 7.3, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): CCn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1
InChIKey: FBCRTCHUZLVGEP-RMKNXTFCSA-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 323.43, ALogP 3.56, HBA 6, HBD 0, PSA 56.49, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: ULUFROOLTZJVNB-HYARGMPZSA-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 543.44, ALogP 4.09, HBA 5, HBD 2, PSA 105.48, QED 0.46
Compound (SMILES): Clc1ccc(SCCn2ccnc2)cc1
InChIKey: CZIDFICWHIVZLS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.74, ALogP 3.33, HBA 3, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccccc1
InChIKey: BTMSTXDOHAMGPC-BUVRLJJBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.41, ALogP 5.24, HBA 5, HBD 1, PSA 89.27, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccccc2F)c2n[nH]c(S)n2)cc1
InChIKey: YACFEDPPODEEMK-GDNBJRDFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 3.47, HBA 4, HBD 3, PSA 70.67, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1OC
InChIKey: FODDBMRKEYYBDY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.37, ALogP 3.35, HBA 8, HBD 1, PSA 101.28, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: IXTPVFWNVNHEGT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.4, ALogP 2.17, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: QQNXHIVBDKLEBN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.79, ALogP 3.56, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LCWUCLWJFGDLEY-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 467.98, ALogP 4.59, HBA 7, HBD 1, PSA 73.97, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: AQJOPZLWPJXKQC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.51, ALogP 2.82, HBA 5, HBD 1, PSA 96.44, QED 0.69
Compound (SMILES): CCCOC(=O)c1cc(O)nc2ccccc12
InChIKey: FPPDXHVBLMXLFC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.25, ALogP 2.51, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: BUCNVIFSIULBLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.49, ALogP 2.55, HBA 5, HBD 0, PSA 66.4, QED 0.83
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIKey: NWUAYTFVPKBIOT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.59, ALogP 4.2, HBA 5, HBD 1, PSA 70.08, QED 0.52
Compound (SMILES): CC(C)n1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: TXIINHRSZVQCQP-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 493.61, ALogP 3.94, HBA 9, HBD 0, PSA 82.13, QED 0.4
Compound (SMILES): O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(N2CCOCC2)cc1
InChIKey: YPLQUEQQCXWHDM-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 443.3, ALogP 3.25, HBA 6, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N=C(C(Cl)Cl)C2)cc1
InChIKey: SXTHRXQRBXWCJH-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 317.22, ALogP 5.4, HBA 2, HBD 0, PSA 24.72, QED 0.66
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2F)o1
InChIKey: RSQFLSRBEHPPHC-RSAXXLAASA-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 329.4, ALogP 3.74, HBA 5, HBD 1, PSA 64.94, QED 0.7
Compound (SMILES): CCn1nnnc1SCC(=O)c1ccc(C)cc1C
InChIKey: SPFMDNNAWPRAAQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.37, ALogP 2.28, HBA 6, HBD 0, PSA 60.67, QED 0.62
Compound (SMILES): COc1cc(C2NC(=O)C(C#N)=C(Nc3cccc(C)c3)S2)ccc1O
InChIKey: QJPDWHBKLXQBSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 3.42, HBA 6, HBD 3, PSA 94.38, QED 0.77
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: IIYVGELJZYVFQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.48, ALogP 1.88, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): CCN(CC)CCNC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: IHWGDKRJZNOFHG-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 392.48, ALogP 1.64, HBA 7, HBD 2, PSA 88.59, QED 0.66
Compound (SMILES): C=CCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: OUCMWNCMKQCHLG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 458.5, ALogP 4.45, HBA 7, HBD 1, PSA 107.09, QED 0.38
Compound (SMILES): COc1ccc(-c2c(Sc3ccc(F)cc3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: YILGBDSKRAUSBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.51, ALogP 6.54, HBA 4, HBD 0, PSA 41.52, QED 0.35
Compound (SMILES): CN1c2ccccc2Sc2cc(N)ccc21
InChIKey: HFXCUJLZEIBVQQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PUBCHEM_BIOASSAY: Late-stage radioligand binding dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): PDSP screen Ki. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1792, AID1796, AID1823, AID2532, AID2538, AID2539, AID2541, AID2545, AID2556, AID2664, AID2752, AID2773, AID434992, AID434993, AID434997, AID435002, AID435009, AID435013, AID463255, AID488778, AID504381, AID504410] Panel member name: Biogenic amine transporter NET
Measurement: Ki = 3943 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.32, ALogP 3.5, HBA 3, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): Cc1ccn(C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)n1
InChIKey: QGUDJZHCGYSSSX-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 322.39, ALogP 3.59, HBA 6, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CCC(=O)O[C@H]1C(O[C@@H]2C(C)[C@H](O[C@H]3C[C@@](C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)C(O)[C@H](C)C(=O)C(C)C[C@]2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey: AWMFUEJKWXESNL-AQLKZWJCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 790, ALogP 2.75, HBA 15, HBD 4, PSA 199.98, QED 0.25
Compound (SMILES): O=C(COC(=O)COc1ccccc1Cc1ccccc1)Nc1cccnc1Cl
InChIKey: DQNXPHAFMNTYIQ-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 410.86, ALogP 3.89, HBA 5, HBD 1, PSA 77.52, QED 0.45
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: LWZODAXDRAWPHT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.48, ALogP 4.48, HBA 9, HBD 0, PSA 92.52, QED 0.32
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)c2cccs2)cc1
InChIKey: CDMJIFSWLUXAQT-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 307.4, ALogP 2.8, HBA 4, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIKey: JCRLOXAPIGWSPZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.54, ALogP 2.55, HBA 6, HBD 0, PSA 96.46, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCN(c2ccccn2)CC1
InChIKey: OCHXHLLIPXXKPG-RMKNXTFCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.45, ALogP 2.46, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): COc1cccc(-c2nc(N3CC(C)CC(C)C3)c3ccccc3n2)c1O
InChIKey: FXGZOASXLBHBHB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.46, ALogP 4.49, HBA 5, HBD 1, PSA 58.48, QED 0.74
Compound (SMILES): CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1
InChIKey: DFHGKXFEASXWGT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.54, ALogP 4.17, HBA 4, HBD 1, PSA 78.84, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: ZIKPPXWJFRLWQN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.42, ALogP 2.79, HBA 7, HBD 1, PSA 81.93, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccs1
InChIKey: SKTFIUBIZPYPDO-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 tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.39, ALogP 4.32, HBA 4, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2cnc3ccccc3c2)cc1
InChIKey: GCGOWNLWEBLUMU-MTJSOVHGSA-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 318.38, ALogP 3.06, HBA 4, HBD 1, PSA 57.59, QED 0.59
Compound (SMILES): CCP(=O)(c1ccccc1)C(C)(C)O
InChIKey: FLJRJXXROFBZNS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 212.23, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: YGQORPLXIVAFCQ-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 472.39, ALogP 3.73, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CO[C@@H]1/C=C\CC(=O)N[C@@H](C)C(=O)OC[C@@H](OC)[C@H](C)/C=C\CC(=O)OC[C@H]1C
InChIKey: JAZUWPIUMSOILL-DSZTUSQQSA-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 411.5, ALogP 1.79, HBA 7, HBD 1, PSA 100.16, QED 0.55
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)sc3nc12
InChIKey: RHIKMYNCHKGIPM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.41, ALogP 2.43, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)nnn2C
InChIKey: ADSBZJYRJIHUGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.4, ALogP 3.41, HBA 4, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(-c2csc(-c3cccnc3)n2)c1)N1CCCCC1
InChIKey: VLWIDPJPICFRHR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.51, ALogP 4.05, HBA 5, HBD 0, PSA 63.16, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc(C)c1C
InChIKey: YCJNUKRIKMNDJD-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 415.47, ALogP 3.07, HBA 8, HBD 1, PSA 99.52, QED 0.6
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc(C(=O)O)cc1
InChIKey: PYWHRNUXBNQWMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.25, ALogP 1.47, HBA 5, HBD 2, PSA 95.83, QED 0.8
Compound (SMILES): COC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
InChIKey: TUBBBGZPOYRFGO-ZSOIEALJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 2.45, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WFXIHVKLIQCQRK-TVYPLPPUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 732.69, ALogP 0.12, HBA 17, HBD 2, PSA 232.32, QED 0.15
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: ZPFOYAQRQKYCDU-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 457.6, ALogP 4.06, HBA 5, HBD 2, PSA 67.98, QED 0.47
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
InChIKey: NDELHAZBCMWPKK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.52, ALogP 4.37, HBA 7, HBD 2, PSA 99.03, QED 0.32
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: MRQMOMNPSSVLAT-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 379.46, ALogP 3.76, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): O=C(NCCO)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIKey: QKGFZLJDMDXAIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.88, ALogP 4.42, HBA 5, HBD 3, PSA 87.14, QED 0.43
Compound (SMILES): CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1
InChIKey: WYWZRNAHINYAEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.41, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Cc1nnc2cc(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: RIRWYIGLVMPJBZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: ZEYZHIBLRMMCTO-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 403.42, ALogP 3.57, HBA 7, HBD 0, PSA 93.46, QED 0.57
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F
InChIKey: VSNCBYWRUMCMMO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.36, ALogP 5.06, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CCOC(=O)C(C)Sc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1
InChIKey: HFDGJKSILIBJCL-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  8170 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 442.56, ALogP 4.16, HBA 7, HBD 0, PSA 86.22, QED 0.29
Compound (SMILES): Cc1cc2nc(CCN(C(S)=NCC(C)C)C3CCCC3)[nH]c2cc1C
InChIKey: PTYQBMUIBRXMOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.58, ALogP 4.91, HBA 2, HBD 2, PSA 44.28, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: ASLMSVLPUIFLIY-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 407.9, ALogP 4.85, HBA 4, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): Cn1c(C(=O)N2CCCc3ccccc32)cc2c(=O)n3ccccc3nc21
InChIKey: ORNBDSJIMYBQKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 2.78, HBA 5, HBD 0, PSA 59.61, QED 0.53
Compound (SMILES): CCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C
InChIKey: GTSZOALKUXJYBO-ZDUSSCGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.38, ALogP 2.52, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1ccnc(NC(c2cccnc2)c2ccc3cccnc3c2O)c1
InChIKey: HXTSBGQMUPMIAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.4, ALogP 4.24, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4cccs4)S3)CC2)cc1
InChIKey: ADOYTKQHYUAREE-GHRIWEEISA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 19293.47 nM (pChEMBL 4.710000038146973)
Descriptors: MW 369.51, ALogP 3.85, HBA 5, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N/C=C1/C(=O)N(CCc2ccccc2)C(=O)N(C(C)C)C1=O
InChIKey: FTDVCOQSRIBPPQ-JXAWBTAJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.47, ALogP 3.34, HBA 7, HBD 1, PSA 122.09, QED 0.28
Compound (SMILES): CSc1nn(Cc2ccc(C)cc2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: YVOLTBKLTUSDTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 3.38, HBA 6, HBD 1, PSA 77.98, QED 0.69
Compound (SMILES): Cc1cc(Oc2cnn(C(C)(C)C)c(=O)c2Cl)cc(C(C)C)c1
InChIKey: HSQAXTWKKNFOHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.85, ALogP 4.88, HBA 4, HBD 0, PSA 44.12, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccccc3)ncn2)c1
InChIKey: PYKYXHMRDOPCLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): Cc1scc(C(=O)NCc2ccco2)c1-c1ccccc1
InChIKey: JQEFTCJFMFNWAJ-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 297.38, ALogP 4.25, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CSc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)c1
InChIKey: TUFNVTBLASFQSS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.52, ALogP 3.43, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(C)c1c(O)ccc2c1CCC1[C@@](C)(C=O)CCC[C@@]21C
InChIKey: QMRLEXVAVRHWSE-GQXIWKRZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.44, ALogP 4.72, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccco1
InChIKey: ZUYVUBWXXGSUOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.47, ALogP 3.38, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): Cc1cccc(-n2c(O)nc3c(C(N)=O)nc(C(C)C)nc32)c1
InChIKey: HNLWETRZMDBBOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 2.05, HBA 6, HBD 2, PSA 106.92, QED 0.77
Compound (SMILES): Br.Cc1nc2ncccn2c1-c1csc(Nc2ccc(N(C)C)cc2)n1
InChIKey: VNVXYRPLYQLLIO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.45, ALogP 3.97, HBA 7, HBD 1, PSA 58.35, QED 0.6
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: UOGJVFUTTPHNJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.62, ALogP 4.88, HBA 5, HBD 1, PSA 55.09, QED 0.49
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: GOYNOMOGSIJUFR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 227.26, ALogP 3.01, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
InChIKey: XXYMSQQCBUKFHE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.22, ALogP 3.34, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1c1nc[nH]n1
InChIKey: GHQNMKXHBGBQQQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.66, ALogP 0.83, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC/C(NCCCO)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: WIQSAHGPMCVAFX-BUHFOSPRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 347.37, ALogP 0.91, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1
InChIKey: YMGPQSAUQSOAQZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.35, ALogP 4.89, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): O=C(CCCc1ccccc1)N1CCc2ccccc21
InChIKey: HBPHSVFNSYNMKH-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 265.36, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PLTNOPQYOBMTFT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 568.45, ALogP 3.84, HBA 7, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)NC2CCCCC2)o1
InChIKey: MKLADHJBTFAUQJ-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 347.44, ALogP 3.29, HBA 6, HBD 1, PSA 77.25, QED 0.81
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: NGHKDTZHRCAVFD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 2.67, HBA 7, HBD 0, PSA 85.8, QED 0.59
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: HKVFTHWHLWYRAU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 480.57, ALogP 2.62, HBA 7, HBD 1, PSA 96.87, QED 0.47
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3c[nH]nc3C3CCCCC3)C2)c1
InChIKey: UQRPRXLENKGVCN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 2, PSA 61.38, QED 0.73
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1cccnc1
InChIKey: MBDLBDGGSSEJKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.87, ALogP 4.58, HBA 4, HBD 2, PSA 82.11, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIKey: URZHKAYEKKTRFN-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 500.62, ALogP 3.58, HBA 7, HBD 2, PSA 117.17, QED 0.51