lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNc1ccc(Br)cc1)c1ccc(O)cc1
InChIKey: GZYDJAASVJSDPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.16, ALogP 3.45, HBA 3, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: RRQBCJDYYQAJST-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 247.37, ALogP 2.44, HBA 4, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(c3[nH]cnc4c5ccccc5nc3-4)CC2C)c1
InChIKey: FWTKCGPBIORMCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.46, ALogP 3.79, HBA 5, HBD 1, PSA 57.28, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cc(OC)ccc3OC)o2)CC1
InChIKey: YQHGGHGIVDWCTA-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 436.49, ALogP 2.15, HBA 9, HBD 0, PSA 107.23, QED 0.6
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCC2=CCCCC2)c1
InChIKey: AUTAHAXBVMFIRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.43, ALogP 2.87, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCCc2ccc(Cl)cc2)c(C)o1
InChIKey: ZZJHRJJRZLQDIR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.96, ALogP 4.22, HBA 4, HBD 1, PSA 78.19, QED 0.54
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccccc2Cl)c1
InChIKey: PBPHWAZHNJITCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.73, ALogP 3.34, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: GMPMGGCSZJNEGW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.4, ALogP 2.62, HBA 7, HBD 3, PSA 151.78, QED 0.3
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1C
InChIKey: AQKHPSUSOBTEHO-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 353.24, ALogP 3.79, HBA 3, HBD 2, PSA 54.27, QED 0.81
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: IOYVSNSTOQWTNS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488819, AID488822, AID488824, AID488831, AID488833, AID488842, AID488925, AID488935]
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.95, ALogP 4.68, HBA 8, HBD 1, PSA 95.07, QED 0.37
Compound (SMILES): Cc1scc(-c2nnc(S)n2C(C)c2ccccc2)c1C
InChIKey: AHYVDGFPKYGUAE-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 315.47, ALogP 4.52, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): C#CCn1c(S(=O)(=O)Cc2ccc(OC)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: VPPSMUBPAGINDQ-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.54, ALogP 4.83, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCC3)c3ccncc3)n2)cc1
InChIKey: VZKVOGZYKIOGGO-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.64, ALogP 3.93, HBA 8, HBD 1, PSA 105.9, QED 0.36
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: URHCPLLLYQZREH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.36, ALogP 2.43, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1ccc(-c2nnc(N)s2)cc1
InChIKey: ZLDPCNCAFSBFCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.26, ALogP 2.1, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): Cc1nc(N=C(S)Nc2ccccc2)sc1C
InChIKey: IWPMIALPBTYRGF-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 263.39, ALogP 3.79, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: ZDUDOOVGMYXYIF-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 310.35, ALogP 2.38, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CC(C)(C)OC1NS(=O)(=O)OCC1NCOC(Cl)(Cl)Cl
InChIKey: JZTUDYFBDNSEDQ-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 371.67, ALogP 1.25, HBA 6, HBD 2, PSA 85.89, QED 0.57
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: ZXIXVPSNVVNEES-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.46, ALogP 2.46, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1
InChIKey: PPOBCCQZIPXZLX-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 283.33, ALogP 2.08, HBA 5, HBD 1, PSA 69.38, QED 0.91
Compound (SMILES): Cl.O=C(Oc1cccc2cccnc12)c1cccs1
InChIKey: LYWBUZFSUSAVGV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.3, ALogP 3.52, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1
InChIKey: LANAMGFFFTUGOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.47, ALogP 3.86, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: YZYSUDWJVZGMMO-XUQXIDOOSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 532.57, ALogP 2.76, HBA 6, HBD 0, PSA 101.06, QED 0.4
Compound (SMILES): O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIKey: ZGIAVNDKPDSLIA-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9640 nM (pChEMBL 5.015999794006348)
Descriptors: MW 360.37, ALogP 2.01, HBA 7, HBD 0, PSA 77.32, QED 0.7
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(O)c1.O=C(O)C(=O)O
InChIKey: LVKQSLQWXAWTMU-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.35, ALogP 3.13, HBA 6, HBD 2, PSA 68.54, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2onc(C)c2Cl)c(OC)cc1Cl
InChIKey: JKRWSZILDCLOLF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.16, ALogP 3.56, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1
InChIKey: CPTWCRGKUNCFET-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.51, ALogP 3.21, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: ZUYGRTAXGOBVSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(F)cc3F)OC2CO)cc1
InChIKey: QWSXXVLWKGHNHH-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 372.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1
InChIKey: YTPAFQIMFNEEJJ-FNORWQNLSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.88, ALogP 4.13, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1
InChIKey: XPHAPQDWSYYERN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.28, ALogP 3.09, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UYFRVVJDZMMJRI-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 366.33, ALogP 3.46, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: RSVMZNVZCLPKSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.53, ALogP 3.05, HBA 6, HBD 0, PSA 83.72, QED 0.57
Compound (SMILES): CC(=O)O.COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N[C@@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12
InChIKey: IHCBLDDSPLYUGN-ZODOTUICSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 756.9, ALogP 9.05, HBA 10, HBD 8, PSA 163.9, QED 0.09
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1
InChIKey: IYQNLRGHTMLACP-OVCLIPMQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.33, ALogP 2.15, HBA 4, HBD 2, PSA 86.92, QED 0.66
Compound (SMILES): COC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIKey: KBLBPNMXNOXIFH-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.23, ALogP 2.11, HBA 4, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3
InChIKey: BLSDBWLPHJIFMF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.31, ALogP 2, HBA 6, HBD 0, PSA 65.1, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FTEBNUHKCHOBIO-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.29, ALogP 3.49, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): COCC(=O)N1CCCN(c2nc3c(C)cccc3cc2C#N)CC1
InChIKey: OLZHCDOWXLKZAF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 2.1, HBA 5, HBD 0, PSA 69.46, QED 0.86
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccc(Cl)cc1Cl
InChIKey: YVELSDDXFCIBLA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.65, ALogP 1.85, HBA 5, HBD 4, PSA 145.3, QED 0.46
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc32)s1
InChIKey: SIZJYRXMWAENKH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.45, ALogP 4.24, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): Cl.Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12
InChIKey: JHFODTNVZWOCMX-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 435.46, ALogP 3.04, HBA 7, HBD 3, PSA 115.3, QED 0.35
Compound (SMILES): Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1
InChIKey: FUGNXOZPHAZONE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2530 nM (pChEMBL 5.5970001220703125)
Descriptors: MW 394.93, ALogP 4.05, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): O=C(NC1CCCCC1)c1cccnc1C(=O)O
InChIKey: CRBVFAPPBCGZBF-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.28, ALogP 1.84, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Cc1ccc(-c2nc3cc(N)ccc3o2)c(C)c1
InChIKey: MKOCJCMJGZYXSV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1
InChIKey: BFUCORISFKDKGJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.51, ALogP 2.95, HBA 8, HBD 1, PSA 99.52, QED 0.31
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(O)nc4ccccc4c3s2)CC1
InChIKey: ZODNOJAQEVPKOW-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  46550 nM (pChEMBL 4.331999778747559)
Descriptors: MW 398.53, ALogP 2.91, HBA 6, HBD 2, PSA 68.7, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCc1ccc(F)cc1
InChIKey: WETITLDTARWTTI-JXMROGBWSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  25800 nM (pChEMBL 4.5879998207092285)
Descriptors: MW 314.32, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)NC1CCCCC1
InChIKey: KBDOKTJKCAHONB-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 403.53, ALogP 4.51, HBA 4, HBD 2, PSA 62.19, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)CCCC(=O)O)c1-c1nc2ccccc2s1
InChIKey: IUFONPOAOBCFQO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of compounds that inhibit HePTP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1661, AID2085]
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 360.46, ALogP 4.53, HBA 5, HBD 2, PSA 79.29, QED 0.68
Compound (SMILES): CCCN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: VKBUYHLFYCQFIJ-LCYFTJDESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.45, ALogP 3.69, HBA 4, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1
InChIKey: BOLQQNYEKNNMDI-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 425.46, ALogP 4.2, HBA 5, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(NCCNC(C)=O)c3ccccc3n2)c1
InChIKey: GRCZXEWKEOSWQS-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: LIYZIZRMJOSGGE-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 301.33, ALogP 3.06, HBA 5, HBD 2, PSA 92.01, QED 0.7
Compound (SMILES): Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: ACCPUSAOYYQAIQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.3, ALogP 2.22, HBA 8, HBD 0, PSA 83.94, QED 0.46
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: BNSBTGHLMMXSRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.39, ALogP 3.53, HBA 5, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CC(NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)O
InChIKey: HGYAMJBKPQSFID-UKTHLTGXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.32, ALogP 1.55, HBA 6, HBD 3, PSA 151.78, QED 0.38
Compound (SMILES): NNC(=O)CNc1cccc(Br)c1
InChIKey: DTNPEGXILXIBQR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.09, ALogP 0.85, HBA 3, HBD 3, PSA 67.15, QED 0.42
Compound (SMILES): CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
InChIKey: BXPKODYFDBLUNR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.26, ALogP 1.99, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): O=C(Oc1nsnc1N1CCOCC1)c1ccccc1
InChIKey: RQOPSFJRTNGANZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.33, ALogP 1.59, HBA 7, HBD 0, PSA 64.55, QED 0.8
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: XSVSSUPFXSCSCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.55, ALogP 2.59, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@](O)(C(=O)OC)C(c3ccccc3)C(C(=O)c3ccccc3)=C12
InChIKey: HYXZFKYHXRVYIG-HBHOUVCGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 580.64, ALogP 4.13, HBA 8, HBD 1, PSA 113.45, QED 0.25
Compound (SMILES): O=C(CCl)N(Cc1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIKey: BAVAUGIEJMPUOB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.18, ALogP 4.02, HBA 3, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): NNC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: JPNPFHNYFAIFNH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 2.75, HBA 6, HBD 2, PSA 84.14, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(O)cc1)(c1ccc(O)cc1)C(=O)N2C
InChIKey: DLEHJJPGKGNIMC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 345.4, ALogP 3.72, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)c1
InChIKey: PASLVDANCAJCEE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.51, ALogP 3.53, HBA 7, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
InChIKey: QCENOXVIBBGLDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.47, ALogP 4.52, HBA 2, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: HHXYDJKCWCRQHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.47, ALogP 3.81, HBA 4, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: REZCMAUNHFSXNS-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): O=C(N1CCN(c2ccccc2F)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: YLDHXUJVRLNQAE-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 342.46, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc(SCc3ccccn3)nn2)c1
InChIKey: BCBBDMANXLSFSD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.39, ALogP 3.84, HBA 5, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1-n1cnnn1
InChIKey: QDIPDVLYDAZMQE-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 476.95, ALogP 2.36, HBA 8, HBD 1, PSA 119.31, QED 0.58
Compound (SMILES): C=CCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIKey: BSGMDKVANZZYAC-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 353.39, ALogP 3.89, HBA 5, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: YDLTXQKVPJNCPI-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 439.49, ALogP 3.41, HBA 5, HBD 1, PSA 109.62, QED 0.43
Compound (SMILES): CCCCCC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1
InChIKey: VNQSNTBDJSFQJE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.41, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): c1ccc(-c2csc(Nc3cccnc3)n2)cc1
InChIKey: HNBKFOKGRVAMQI-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 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): C=CCN=C(S)Nc1cc(C)ccn1
InChIKey: YVMMBJRRURFJHG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 207.3, ALogP 2.27, HBA 2, HBD 2, PSA 37.28, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC(C#N)=C(Cl)Cl)cc1
InChIKey: NAZVTDQQLCHPDT-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 255.1, ALogP 2.9, HBA 2, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: WDGJVQHYSZDWSP-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 458.57, ALogP 3.66, HBA 8, HBD 1, PSA 89.19, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C)cc1C
InChIKey: JPDSVJVECIGUMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.38, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(F)cc1
InChIKey: OUYQYDHZGBJMPJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.42, ALogP 2.58, HBA 8, HBD 1, PSA 99.25, QED 0.45
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: SVASYEVXAOHGJV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.28, ALogP 2.17, HBA 7, HBD 1, PSA 150.96, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2)n1
InChIKey: BYFDYIHNLMBPDD-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.78, ALogP 2.18, HBA 5, HBD 1, PSA 89.02, QED 0.87
Compound (SMILES): Cc1nnc(S)c2nn(-c3ccccc3)c(C)c12
InChIKey: NISDHZGGBVRCCW-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 256.33, ALogP 2.72, HBA 5, HBD 1, PSA 43.6, QED 0.68
Compound (SMILES): CC1(C)CC2=NC(SCC(=O)Nc3ccccc3)=C(C#N)C(c3ccco3)C2=C(O)C1
InChIKey: UVCCARCYZCIXSX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.53, ALogP 5.56, HBA 6, HBD 2, PSA 98.62, QED 0.64
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1cccc(-n2cccc2)c1
InChIKey: XBGIHAMPWYIRHT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 383.4, ALogP 3.86, HBA 3, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): O=C(COC(=O)c1cc2ccccc2cc1O)NC(=O)NCc1ccco1
InChIKey: PKJXLXAGVGVWDN-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 368.35, ALogP 2.32, HBA 6, HBD 3, PSA 117.87, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)NC(N=C(S)Nc2ccc(S(N)(=O)=O)cc2)C(Cl)(Cl)Cl)c1
InChIKey: IJWQUZDYUAKZRM-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 495.84, ALogP 3.47, HBA 4, HBD 4, PSA 113.65, QED 0.22
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(N)c(C#N)cc1C#N
InChIKey: ONQBWENTOXHISF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 339.38, ALogP 2.15, HBA 7, HBD 2, PSA 124.82, QED 0.8
Compound (SMILES): Cc1ccc(C(NC(=O)NC(C)c2ccccc2)C(Cl)(Cl)Cl)cc1F
InChIKey: LKGCVUIDLOLTOM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.71, ALogP 5.61, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Cc1ccc(C2(C)CC(C)(C)N(C(=O)CSc3nnc(C)s3)c3ccccc32)cc1
InChIKey: SNNWIBXDGDALNQ-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 437.63, ALogP 5.77, HBA 5, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): Cc1nnc(NC(=O)C2C3C=CC(O3)C2C(=O)O)s1
InChIKey: NQNCLYCHYSUUSL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.29, ALogP 0.44, HBA 6, HBD 2, PSA 101.41, QED 0.78
Compound (SMILES): COc1cc(OC)c2c(c1C(CCN1CCOCC1)c1ccc(N(C)C)cc1)OC(=O)CC2c1ccc(N(C)C)cc1
InChIKey: RHFCZKFQFOFAIG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 573.73, ALogP 5.13, HBA 8, HBD 0, PSA 63.71, QED 0.24