lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: QCSHFCFZUXIIBA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.83, ALogP 3.05, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: RTBYQNZNPHRABM-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 392.36, ALogP 4, HBA 6, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCc2ccco2)n1
InChIKey: RGLJGXSVTRVHLW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 44940 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.32, ALogP 1.49, HBA 6, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: LKIVVHXRUQIQSS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.51, ALogP 2.55, HBA 7, HBD 0, PSA 82.77, QED 0.55
Compound (SMILES): COc1cc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc(OC)c1OC
InChIKey: QPIUOJGCQVLIFW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.44, ALogP 3.68, HBA 7, HBD 1, PSA 70.43, QED 0.73
Compound (SMILES): Cl.Nc1ccc(N(CCO)CCO)cc1
InChIKey: VEQZUTACSPQQEM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.25, ALogP 0.06, HBA 4, HBD 3, PSA 69.72, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(N=NN3CCOCC3)[nH]nc2n1
InChIKey: KHAGVRHLHJSBBB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7653 nM (pChEMBL 5.119999885559082)
Descriptors: MW 260.3, ALogP 1.91, HBA 5, HBD 1, PSA 78.76, QED 0.84
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2ccccc2n1
InChIKey: WMQHASAZWNJAAN-JXMROGBWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.78, ALogP 4.98, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): CCN(CC)CCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: NNJABPLPNUWLEI-VAWYXSNFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 60970 nM (pChEMBL 4.210000038146973)
Descriptors: MW 324.43, ALogP 3.86, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): O=C(CCSc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIKey: IIXNKHOCQMOBID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.8, ALogP 4.37, HBA 4, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): Cc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIKey: DZCGEYZDOSOTTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: CQLQQSZKERJFLN-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 433.9, ALogP 3.8, HBA 6, HBD 1, PSA 78.66, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1.Cl
InChIKey: HVBZFNGSOLNUQB-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 398.38, ALogP 2.61, HBA 5, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCn2c1nc1ccccc12
InChIKey: BTLVITBYDTYASE-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 < 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 461.55, ALogP 3.03, HBA 6, HBD 0, PSA 88.4, QED 0.47
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIKey: XHSIRQFMYOONNK-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 298.37, ALogP 3.01, HBA 5, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): CCOc1ccc2nc(NC3=NC(=O)CC(c4ccc(OC)cc4)N3)nc(C)c2c1
InChIKey: KQAQQNMXXWWOOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.46, ALogP 3.37, HBA 7, HBD 2, PSA 97.73, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)CC1
InChIKey: OBUKKGSQMPWBGM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.89, ALogP 4.14, HBA 5, HBD 0, PSA 79.54, QED 0.47
Compound (SMILES): COc1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
InChIKey: FODBPWAVAOEAAD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.4, ALogP 3.02, HBA 6, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): Cc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2C)cc1C
InChIKey: RJNALNLVWNTURM-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 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1cc2cc(OC)c(OC)cc2nc1O)CC1CCCO1
InChIKey: DXLNRQSUOOCELN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.52, ALogP 4.18, HBA 7, HBD 2, PSA 102.38, QED 0.51
Compound (SMILES): O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cccnc1
InChIKey: NODIXDSVZGPEML-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 409.54, ALogP 3.04, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1
InChIKey: ICYHSBKPGPUABK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.42, ALogP 4.58, HBA 4, HBD 2, PSA 70.5, QED 0.84
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNc1ccccc1
InChIKey: PKDSYIXVOISCLL-DHZHZOJOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.36, ALogP 0.89, HBA 5, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(C)c(O)n3)CC2)cc1
InChIKey: BARKCVIYGVDVOJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.45, ALogP 1.34, HBA 8, HBD 1, PSA 91.68, QED 0.78
Compound (SMILES): Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccccc1F
InChIKey: JOBLXLLJPQRWAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.48, ALogP 5.79, HBA 6, HBD 2, PSA 85.19, QED 0.32
Compound (SMILES): COc1ccc(CCn2c(-c3ccco3)nc3ccccc3c2=O)cc1OC
InChIKey: XMWKORYXMOLOHK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.41, ALogP 3.92, HBA 6, HBD 0, PSA 66.49, QED 0.51
Compound (SMILES): O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)N1CCCCC1
InChIKey: XAUUAMRKPGLLND-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 539.66, ALogP 4.75, HBA 7, HBD 0, PSA 88.4, QED 0.24
Compound (SMILES): CCSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: BWMLCTIDMRLAPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 3.04, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1ccccc1-c1ccc(Nc2ccc(N3CCOCC3)cc2)nn1
InChIKey: HIQWIQQAWFLYDG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.43, ALogP 4.03, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): COc1ccc2c(C)cc(SCC#N)nc2c1
InChIKey: CKGGOTQQQMHJIA-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.32, ALogP 3.17, HBA 4, HBD 0, PSA 45.91, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2Oc2cccc(OC)c2)c(O)c1
InChIKey: MJXVNSUODWBDCR-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 353.38, ALogP 3.63, HBA 7, HBD 2, PSA 99.72, QED 0.7
Compound (SMILES): CCN(CC)c1nc2ccccc2c(N)c1-c1ccccc1.O=C(O)C(=O)O
InChIKey: PEPWDEFLANHNOV-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 291.4, ALogP 4.33, HBA 3, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): O=C(CN1C(=O)C2CCCN2c2ncc(Cl)cc21)NCc1ccc2c(c1)OCO2
InChIKey: ZGVMGPHOQJPCFI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.85, ALogP 2.1, HBA 6, HBD 1, PSA 84, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)cc1
InChIKey: YFMMSLYMGZHVTQ-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 473.58, ALogP 2.58, HBA 8, HBD 2, PSA 112.46, QED 0.69
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)n1
InChIKey: USLQQKHVMNTWAC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 480.57, ALogP 3.39, HBA 7, HBD 0, PSA 84.22, QED 0.45
Compound (SMILES): Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIKey: IFJIDDMJHQXOKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 3.27, HBA 4, HBD 2, PSA 85.33, QED 0.85
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1ccccc1
InChIKey: PVOBXNIUEKHZNS-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 304.38, ALogP 3.77, HBA 5, HBD 1, PSA 43.6, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(Cl)cc1
InChIKey: LRNSEWVOKBURRE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.98, ALogP 5.61, HBA 6, HBD 2, PSA 79.29, QED 0.39
Compound (SMILES): CC(C)(C)c1cc2cccnc2n1Cc1cccc(F)c1
InChIKey: RMJNSCFBABJAKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.36, ALogP 4.52, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4cccc(Cl)c4)CC3)n2)c1
InChIKey: BXJYYWCZOQPVNC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.01, ALogP 5.21, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): COCC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(OC)cc1)N2
InChIKey: IVTWYJRMCCRDBE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.89, ALogP 3.67, HBA 7, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc(OC)c1OC
InChIKey: RKLLNHIUMPWSFE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.54, ALogP 4.61, HBA 7, HBD 2, PSA 99.03, QED 0.3
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21
InChIKey: HQNIQZQMKGFDMV-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.03, ALogP 3.79, HBA 7, HBD 1, PSA 86.79, QED 0.56
Compound (SMILES): COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O
InChIKey: RPKZPIJCYDUSND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.4, ALogP 2.51, HBA 5, HBD 3, PSA 113.96, QED 0.66
Compound (SMILES): c1ccc(-c2nn3c(-c4ccco4)nnc3s2)nc1
InChIKey: JFRLXYHUYUYAJL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 F273L mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibition of deacetylation of peptide after 45 mins by Lineweaver-Burke plot method
Measurement: Ki = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): COCc1cc(O)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: JLMDXIXHZSZJCB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 3.72, HBA 7, HBD 1, PSA 64.58, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(O)nc4ccccc4c3s2)CC1
InChIKey: MGPLWXMMDWAEOO-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 385.45, ALogP 3.07, HBA 6, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: KVZLHDHHFIYJQN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.4, ALogP 4.49, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COc1cccc(N2CCN(Cc3nc(N)nc(N4CCCc5ccccc54)n3)CC2)c1
InChIKey: DRBZYDQLNLYGTC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.54, ALogP 2.87, HBA 8, HBD 1, PSA 83.64, QED 0.66
Compound (SMILES): COc1cccc(C(CC(=O)Nc2cccc3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: HOVMMDREJSUEDD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.5, ALogP 5.35, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1CC(N2CCN(c3ccccn3)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1
InChIKey: XMXCPAZDXYLPCP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.55, ALogP 3.16, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: PNIJLOZKIYLNDS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.46, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): O=S1(=O)CCN2C=C(Cl)C=C(Cl)C2=N1
InChIKey: AWNQJXNSHICNNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.11, ALogP 1.25, HBA 3, HBD 0, PSA 49.74, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: WXZZVCCEVUXFLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.91, ALogP 5.45, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): CCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIKey: CBPSIGVYKJTUOX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.55, ALogP 4.38, HBA 6, HBD 0, PSA 62.47, QED 0.34
Compound (SMILES): Cc1ccc(-c2csc3ncnc(NCCN4CCOCC4)c23)cc1
InChIKey: DLWFEKNOTMFPDS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.48, ALogP 3.41, HBA 6, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C)c3C)c(C)o2)c1
InChIKey: KKYIPUNNOFYUGM-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 428.51, ALogP 3.83, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F
InChIKey: NQJJWXXEVSSCRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.28, ALogP 2.58, HBA 3, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCCCSC3CCCCC3)C2)cc2sccc21
InChIKey: YAQLJXYAOXJXGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.67, ALogP 4.66, HBA 5, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): CCOC(=O)COc1ccc2c(C#N)c3ccccn3c2c1
InChIKey: LJABWLNFWOEELA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.31, ALogP 2.91, HBA 5, HBD 0, PSA 63.73, QED 0.69
Compound (SMILES): O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UBAPLMMDNWVEAJ-KPKJPENVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 2.76, HBA 5, HBD 0, PSA 58.44, QED 0.62
Compound (SMILES): O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2ncccn2)cc1
InChIKey: UCOMOUVICGMPOV-FMIVXFBMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.35, ALogP 5.1, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(Cl)cc2)sc2c1CCN(C)C2
InChIKey: CZAZAFJTIGQKHD-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 409.96, ALogP 4.6, HBA 5, HBD 2, PSA 53.93, QED 0.34
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(N)cc2)C1
InChIKey: ZFKKFYFTGRHWSA-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 308.45, ALogP 2.86, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): Cc1cccc(NC(=S)c2nc3ccccc3s2)c1
InChIKey: RLRWLBSXRIUVGL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.41, ALogP 4.39, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): C/C(=C\c1ccco1)C1Nc2cccc3cccc(c23)N1
InChIKey: JGBDGHPTJYSDRP-VAWYXSNFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.34, ALogP 4.7, HBA 3, HBD 2, PSA 37.2, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(C)c(Br)c2C)c(C)c1C
InChIKey: RIWZECQDJDSSJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.27, ALogP 3.42, HBA 4, HBD 0, PSA 51.96, QED 0.83
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C(c2ccco2)C(C#N)=C(N)O3)cc1
InChIKey: VUFGGALIONUSTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 3.82, HBA 6, HBD 2, PSA 100.86, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(O)n3ccncc23)s1
InChIKey: GFNCZNQIRCHVKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.28, ALogP 2.47, HBA 5, HBD 1, PSA 50.42, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: CCLDOUBWTUROOV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.5, ALogP 3.76, HBA 7, HBD 1, PSA 90.29, QED 0.26
Compound (SMILES): CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIKey: AUYWZVBGWIZYPZ-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 371.44, ALogP 2.42, HBA 5, HBD 1, PSA 117.7, QED 0.88
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: IKIUPKGKSCTCCV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.4, ALogP 3.79, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): O=C1C=C(O)c2c(O)cccc2C1=O
InChIKey: AQMHLTLDUPBBEF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 190.15, ALogP 1.06, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): Cn1c(S)nnc1-c1sccc1OCc1ccc(Cl)cc1Cl
InChIKey: UJJSZCSLQQMCEA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.3, ALogP 4.72, HBA 6, HBD 1, PSA 39.94, QED 0.67
Compound (SMILES): COc1ccccc1-c1nnc(Sc2nc([N+](=O)[O-])nn2C)o1
InChIKey: KIXAQAHEYFGFQB-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 334.32, ALogP 1.93, HBA 10, HBD 0, PSA 122, QED 0.51
Compound (SMILES): O=C1SC(c2ccccc2)=N/C1=C/c1ccco1
InChIKey: WQSTVOKQAPQQDT-FMIVXFBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.3, ALogP 3.34, HBA 4, HBD 0, PSA 42.57, QED 0.77
Compound (SMILES): Fc1cc2nc(-c3ccncc3)[nH]c2cc1F
InChIKey: PVGMWYUOVPOYEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 231.21, ALogP 2.9, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: BMCGMJYOCVEJAB-WJDWOHSUSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 429.43, ALogP 4.9, HBA 6, HBD 2, PSA 121.37, QED 0.38
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIKey: AMNUJKRUNJBERI-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn6) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83293 nM (pChEMBL 4.078999996185303)
Descriptors: MW 474.54, ALogP 3.52, HBA 6, HBD 1, PSA 102.43, QED 0.44
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2
InChIKey: HFXTYQITEZRVMW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 446.91, ALogP 4.55, HBA 6, HBD 2, PSA 109.54, QED 0.3
Compound (SMILES): FC(F)(F)c1nc(S)c2ccccc2n1
InChIKey: HEZGELKZXNHIEP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.21, ALogP 2.94, HBA 3, HBD 1, PSA 25.78, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1N
InChIKey: OAOFCCHQBQISGT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.24, ALogP 2.12, HBA 4, HBD 2, PSA 77.49, QED 0.79
Compound (SMILES): O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccc(Cl)cc1
InChIKey: MFHVAYWRXLLTNE-ZROIWOOFSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.9, ALogP 3.76, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIKey: MNGZLTHKTKNIRC-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 291.78, ALogP 3.91, HBA 3, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(N4CCCCCC4)ccc(c23)C1=O
InChIKey: DXJLGVQOSRWIHI-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 388.47, ALogP 4.36, HBA 4, HBD 1, PSA 69.3, QED 0.66
Compound (SMILES): CC(Sc1ncnc2ccccc12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: QCMZCXQKIAISJV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.4, ALogP 3.48, HBA 6, HBD 1, PSA 73.34, QED 0.57
Compound (SMILES): O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1cccc([N+](=O)[O-])c1
InChIKey: FHGXJLIVUSTIMP-BQYQJAHWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.38, ALogP 4.91, HBA 6, HBD 0, PSA 86.51, QED 0.15
Compound (SMILES): OC(c1cccc(OCc2ccccc2)c1)c1nnc(-c2ccccc2)o1
InChIKey: LOLWMDFPQUOWLY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 4.4, HBA 5, HBD 1, PSA 68.38, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O
InChIKey: VLXWNKLNMDQYBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.38, ALogP 3.56, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1
InChIKey: PQIKPRFFZWZBIW-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 458.56, ALogP 6.05, HBA 5, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): O=C1N/C(=C/c2ccco2)C(=O)N1Cc1ccccc1F
InChIKey: LFMDOBDZTHUCLD-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.26, ALogP 2.51, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): C[n+]1cccc2c(Br)ccc([O-])c21.O
InChIKey: POIXFBIVRMJAAR-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 238.08, ALogP 1.5, HBA 1, HBD 0, PSA 26.94, QED 0.64
Compound (SMILES): CCC(C)Nc1nc(Cl)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: OMGBOSSCVRHNAO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 421.87, ALogP 1.83, HBA 9, HBD 1, PSA 132.18, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: IFFPISAEZRPXHT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.29, ALogP 2.22, HBA 6, HBD 2, PSA 92.79, QED 0.71