lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: OWGBTXVMIRHSHV-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 3.75, HBA 5, HBD 0, PSA 69.24, QED 0.23
Compound (SMILES): Cc1sc2nc3c4ccccc4c(NCc4ccco4)nn3c(=O)c2c1C
InChIKey: ZVKQQLQTBIEXSC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.44, ALogP 4.28, HBA 7, HBD 1, PSA 72.43, QED 0.48
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C
InChIKey: PPYYFSSPGZLAJY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.45, ALogP 3.74, HBA 5, HBD 1, PSA 76.23, QED 0.44
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)sc2c1
InChIKey: MFHDEYXRRYOWCK-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 458.61, ALogP 4.09, HBA 6, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)s2)o1
InChIKey: VSISXXIZZNUZKP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.89, ALogP 3.94, HBA 6, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): CS/C(=C\[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIKey: APLMSJFVMLWSPR-TWGQIWQCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.7, ALogP 3.19, HBA 4, HBD 1, PSA 55.17, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1
InChIKey: RVHHPVQHQFIGDW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.28, ALogP 3.95, HBA 4, HBD 1, PSA 68.26, QED 0.76
Compound (SMILES): CCCCc1c2ccccc2nc2[nH]c3ccccc3c12
InChIKey: PBIBSRCFBWWPHP-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.37, ALogP 5.21, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCC(C)[C@H]1CN=C(S)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VMWUDQOEEXNQRY-LNUXAPHWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 5.28, HBA 2, HBD 1, PSA 15.6, QED 0.53
Compound (SMILES): O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1
InChIKey: OPBIMMOKSSEPPP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 21392 nM (pChEMBL 4.670000076293945)
Descriptors: MW 343.43, ALogP 3.46, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)sc2c1CCCC2
InChIKey: LCBKFBLGDVLIHN-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 476.62, ALogP 3.84, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\NNc3nc4c(c(=O)n(C)c(=O)n4C)n3C)C(=O)NC2=S)c1
InChIKey: RRMOQFMMZFHSAG-XFXZXTDPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 468.5, ALogP -0.47, HBA 11, HBD 3, PSA 135.29, QED 0.2
Compound (SMILES): Nc1ccc2[nH]c(CCCCCCc3nc4cc(N)ccc4[nH]3)nc2c1
InChIKey: PTSIRYAGKQFWLI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.45, ALogP 3.95, HBA 4, HBD 4, PSA 109.4, QED 0.3
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: YGYWXJBHSBZDDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.4, ALogP 2.82, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CC(C)CC(C)C4)oc3nc2c1
InChIKey: AUFBVOVJVSOTSB-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 322.41, ALogP 4.41, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: FJUTVSYIPSCFSE-UHFFFAOYSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.86, ALogP 3.82, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCCc2c[nH]c3ccccc23)c1
InChIKey: MFKDOFIVZBFSLZ-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 323.47, ALogP 4.73, HBA 1, HBD 3, PSA 40.18, QED 0.36
Compound (SMILES): CCOC(=O)Nc1ccc2c(CN3C(=O)NC(CC)(CC)C3=O)cc(=O)oc2c1
InChIKey: JYIQHEXSSYDSHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.42, ALogP 2.97, HBA 6, HBD 2, PSA 117.95, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1
InChIKey: YRAAFUYLFOKEGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.33, ALogP 2.18, HBA 5, HBD 2, PSA 72.73, QED 0.83
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: YXPYYNPBEMOSRE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Cc1cnc(NC(=O)c2cc3c(s2)CCCC3)s1
InChIKey: UQKRMIKKSKLTTE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1
InChIKey: HECOGNUYKKKGGV-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 423.52, ALogP 4.05, HBA 7, HBD 1, PSA 80.99, QED 0.67
Compound (SMILES): COc1cc(-c2nc3sccn3c2Nc2c(C)cccc2C)ccc1O
InChIKey: SONCOXZXEVGMLE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.46, ALogP 5.14, HBA 6, HBD 2, PSA 58.79, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ncc(Br)cc1Br)c1cncc(Br)c1
InChIKey: GHIUGSYUHMCPGR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.99, ALogP 3.89, HBA 4, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): O=C(/C=C\c1ccco1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: BEZQTLICSGQQAI-KTKRTIGZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2777.22 nM (pChEMBL 5.559999942779541)
Descriptors: MW 307.31, ALogP 4.02, HBA 4, HBD 1, PSA 72.45, QED 0.57
Compound (SMILES): O=C1C2CCCCC2C(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: FNLAKIZMSZZQKL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.55, ALogP 4.35, HBA 6, HBD 1, PSA 95.79, QED 0.39
Compound (SMILES): CNC(=O)O/N=C/C(C)(C)[S+](C)[O-]
InChIKey: BXPMAGSOWXBZHS-WEVVVXLNSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 206.27, ALogP 0.49, HBA 4, HBD 1, PSA 73.75, QED 0.32
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)nc-2cc([O-])n1Cc1ccccc1.[Na+]
InChIKey: FKBRBFUSDADDDS-UHFFFAOYSA-M
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4322.6 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.45, ALogP 3.81, HBA 7, HBD 1, PSA 72.94, QED 0.51
Compound (SMILES): CC(NCc1cc(Br)ccc1OCC(=O)NCc1ccccc1)c1ccccc1.Cl
InChIKey: RSNHKXJRADKSLS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 453.38, ALogP 5, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(C)n3nc(C)c4sc5ccccc5c4c3=O)CC2)cc1
InChIKey: ULJTYBXXFKJRIK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.58, ALogP 3.84, HBA 7, HBD 0, PSA 67.67, QED 0.46
Compound (SMILES): CN(C)c1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: MVHTXZAUTOTWNR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 274.33, ALogP 3.23, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(S(C)(=O)=O)CC3)C2)cc1
InChIKey: ZSJBVMMZNOJJKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.5, ALogP 2.36, HBA 4, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): O=C(NNC(=O)c1cnccn1)c1ccc(Cl)cc1
InChIKey: XMRUGQJFSZJSKG-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.68, ALogP 1.2, HBA 4, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): O=C(CCC(=O)c1cccs1)c1cccs1
InChIKey: QJGKCQWQNOPAMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.34, ALogP 3.66, HBA 4, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCC(N2CCOCC2)CC1
InChIKey: GACCXSFXHHUJEO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.35, ALogP 1.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(C)c1ccc(NC(=O)NN2CCOCC2)cc1
InChIKey: ZPUUXAKRQYGJDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.34, ALogP 2.18, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSC3=NCCS3)sc2c1
InChIKey: GTGJAMQDSUTRED-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.49, ALogP 3.47, HBA 7, HBD 1, PSA 63.58, QED 0.89
Compound (SMILES): Cc1cc(C)n2nc(/C(C#N)=C/c3ccccn3)c(C#N)c2n1
InChIKey: OERNWGOYNMZBQY-MDWZMJQESA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 300.32, ALogP 2.68, HBA 6, HBD 0, PSA 90.66, QED 0.68
Compound (SMILES): Cc1cc(C)c(CSc2nnc(C)n3c2cc2occc23)c(C)c1
InChIKey: BQUUMJPKNBMYSI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.45, ALogP 5, HBA 5, HBD 0, PSA 43.33, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(Nc3cccnc3)n2)cc1
InChIKey: GEZZFOUNBKEIRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc(C)c(CC(=O)c2ccc(Br)cc2)c(C)c1C#N
InChIKey: XHNFTZVYDDTXBO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.47, ALogP 6.11, HBA 5, HBD 1, PSA 82.85, QED 0.3
Compound (SMILES): CSCc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIKey: DHRBJTARHFLZEM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.38, ALogP 2.9, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIKey: DNHDTNPQCBXEDD-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.51, ALogP 4.44, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)o1
InChIKey: QUQSGBPPVGQVIP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): O=C1C=C(Nc2cccc3cccnc23)c2ccccc2C1=O
InChIKey: XMTFENPYHJQFJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.32, ALogP 3.45, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): COc1ccc2nc(C(F)(F)Cl)c(C#N)c(N)c2c1
InChIKey: PZERQLCRFVOEJH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.67, ALogP 2.99, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc3ccccc3nc2N2CCOCC2)cc1
InChIKey: MZEAJESBFNEPLP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.39, ALogP 4.05, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1
InChIKey: NGWJQCDRHNFCSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.43, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnc2sccn2c1=O
InChIKey: DWMSHWYBUYTIFV-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 303.32, ALogP 1.83, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): CC(=O)Cc1nsc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: ZAZMCEKFDOXOPX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.33, ALogP 2.18, HBA 7, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: LPSDBVFUKWUIJO-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 404.51, ALogP 5.98, HBA 4, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2cnn(C)c2)CC1
InChIKey: XXKHXAVSFKYRHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92467 nM (pChEMBL 4.033999919891357)
Descriptors: MW 369.51, ALogP 3.59, HBA 5, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): CSc1nc(N2CCOCC2)c2c3c(sc2n1)CCCC3
InChIKey: FVTBIZQPFAKVDO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.47, ALogP 3.13, HBA 6, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): Cc1nnc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)s1
InChIKey: PSRMOLGWPSXUTN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.32, ALogP 2.71, HBA 7, HBD 0, PSA 106.3, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2C)c1
InChIKey: HKZGIMGXVCFYFH-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 478.55, ALogP 5.81, HBA 6, HBD 0, PSA 75.61, QED 0.32
Compound (SMILES): O=C(CSc1nnc2c(n1)[nH]c1ccc(F)cc12)OCc1ccccc1
InChIKey: OWABXZDBNZGBHE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.39, ALogP 3.48, HBA 6, HBD 1, PSA 80.76, QED 0.43
Compound (SMILES): Nc1c(-c2cccs2)cnn1-c1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: ZIGIMICLZAQPOQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.32, ALogP 5.61, HBA 6, HBD 1, PSA 56.73, QED 0.49
Compound (SMILES): CCc1cc2ccccc2nc1SCC(=O)Nc1cc(C)on1
InChIKey: AJQDJWPKSULOFO-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 327.41, ALogP 3.82, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: CRRNHRCQIVTIMC-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1
InChIKey: BXXSKXHMMCTSOW-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.91, ALogP 2.54, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1)OC
InChIKey: QSMCPLIESYDCMG-KGKMTQNHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.53, ALogP 5.1, HBA 7, HBD 0, PSA 83.15, QED 0.23
Compound (SMILES): COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1
InChIKey: PGWZWDHGBCTCBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.46, ALogP 5.31, HBA 5, HBD 0, PSA 35.01, QED 0.51
Compound (SMILES): CN1C(=O)C2(Oc3ccccc3C3CC(c4ccccc4)=NN32)c2ccccc21
InChIKey: ZZDDZLUSSSJRHQ-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 381.44, ALogP 4.06, HBA 4, HBD 0, PSA 45.14, QED 0.64
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)NCc1ccccc1)OCc1ccccc1
InChIKey: RIIJQTXQLSQJRD-SMIHKQSGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 4.61, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)c1
InChIKey: RQIVBXOLNBQBLK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468, ALogP 4.59, HBA 7, HBD 0, PSA 85.53, QED 0.32
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1
InChIKey: LCDSEKIGUNUGNW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.6, ALogP 4.73, HBA 7, HBD 0, PSA 68.34, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C)cc2)c1
InChIKey: HOVVXKGAGABDLF-ZHACJKMWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.34, ALogP 3.85, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CNc1cc(-c2c(C)noc2C)ncn1
InChIKey: QEIHDOQJCDKQCO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.23, ALogP 1.79, HBA 5, HBD 1, PSA 63.84, QED 0.81
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3
InChIKey: JNUIWQYWIVRGNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.45, ALogP 3.58, HBA 5, HBD 2, PSA 82, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)sc2c1CCCC2
InChIKey: FHWYVIJGQZWILE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.58, ALogP 4.37, HBA 6, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)NNC(=O)Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: FHVYMHSLPZJMDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.53, ALogP 5.67, HBA 3, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OC(C)C)ccc12
InChIKey: URBPODFDUHHPIQ-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 252.7, ALogP 3.54, HBA 3, HBD 0, PSA 39.44, QED 0.77
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCc5ccccc54)CC3)ccc2N1
InChIKey: VNNCJTKVOGVWQA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.59, ALogP 3.17, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: JVYMCVGZXOSSBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.44, ALogP 2.74, HBA 6, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1cnc2ccccc2n1
InChIKey: MIYOOJWODFLYKL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.21, ALogP 3.23, HBA 4, HBD 0, PSA 59.92, QED 0.71
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)Nc1cccc(Cl)c1
InChIKey: PCNDIYQZZZDBKC-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.85, ALogP 4.17, HBA 5, HBD 2, PSA 69.15, QED 0.35
Compound (SMILES): Cc1cccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1
InChIKey: QZHDUTXPFKRMQI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.48, ALogP 5.02, HBA 6, HBD 1, PSA 74.55, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)o1
InChIKey: PEYAYDLYYOQRKF-CMDGGOBGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.35, ALogP 4.8, HBA 6, HBD 0, PSA 85.02, QED 0.49
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: MEDVPCUAAQZXPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.41, ALogP 4.38, HBA 8, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CCC(C)C)c3nc4ccccc4nc23)cc1
InChIKey: DOKCXCIRWPEXIW-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 408.53, ALogP 4.35, HBA 6, HBD 1, PSA 90.87, QED 0.53
Compound (SMILES): Cc1ccc(Cn2c3ccccc3c3cnnc(O)c32)cc1
InChIKey: LTVXVRZXFLIBDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 3.65, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): COc1cccc2sc(NN)nc12
InChIKey: CSTCVTVRTJAYAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 195.25, ALogP 1.59, HBA 5, HBD 2, PSA 60.17, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1
InChIKey: MTPNLVNCLNVXJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.6, ALogP 3.7, HBA 8, HBD 0, PSA 98.3, QED 0.35
Compound (SMILES): Cn1nnnc1SCCNCc1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: BDFRDBNXBSMFGF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.36, ALogP 3.98, HBA 7, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): CCc1nnc(NC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)s1
InChIKey: BRGAXUCLCUDFEZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 371.45, ALogP 2.6, HBA 8, HBD 2, PSA 109.34, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSC(=S)N1CCCCC1
InChIKey: KIPVPYZOKIOHKZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 4.54, HBA 9, HBD 1, PSA 93.38, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F
InChIKey: YZAKSWGYTWCCKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 500.4, ALogP 4.13, HBA 6, HBD 0, PSA 86.53, QED 0.46
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3N2)cc1OC
InChIKey: BSGKMTJSQLLOLN-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 454.45, ALogP 3.47, HBA 7, HBD 2, PSA 86.64, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: XXIFMDZHVXHDBW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7307 nM (pChEMBL 5.139999866485596)
Descriptors: MW 284.24, ALogP 2.87, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(C)n1C
InChIKey: ZRAQNANUTMFJTP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.58, ALogP 4.99, HBA 7, HBD 0, PSA 52.71, QED 0.31
Compound (SMILES): Cn1c(C(=O)N2CCCC(C(=O)NCCCc3ccccc3)C2)cc2sccc21
InChIKey: MRQMPNSHAMNTFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.56, ALogP 3.84, HBA 4, HBD 1, PSA 54.34, QED 0.63
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1C1CC1
InChIKey: ZQGUHFZAONYDSV-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.29, ALogP 2.19, HBA 5, HBD 0, PSA 60.67, QED 0.71
Compound (SMILES): Cl.O=C(CN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1
InChIKey: ZIUWFHUNAZOTEM-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.45, ALogP 1.61, HBA 5, HBD 1, PSA 61.36, QED 0.8
Compound (SMILES): CN(C)c1ccc(-c2cncnc2Nc2ccc(F)cc2)cc1
InChIKey: KILDHUUBAHSDCI-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.36, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UNENXMCADDHJFW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.56
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: WHKGLZIMYBWGMR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.56, ALogP 3.35, HBA 5, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C(=O)c1ccncc1)c1ccc2oc3c(c2c1)CCCC3
InChIKey: CDPHNEOFQWFCJA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.53, ALogP 4.96, HBA 7, HBD 0, PSA 123.62, QED 0.29
Compound (SMILES): Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1
InChIKey: ASGKAEJPRPODHE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 3.2, HBA 4, HBD 2, PSA 50.08, QED 0.77