lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)Cc1cccnn1
InChIKey: GEMVXGZBNSVVGD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  49486 nM (pChEMBL 4.306000232696533)
Descriptors: MW 194.19, ALogP 0.15, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: UJYQXDUESKLNIM-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.77, ALogP 3.29, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1
InChIKey: KPUWUJIDIFYLGM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.45, ALogP 3.36, HBA 8, HBD 2, PSA 97.47, QED 0.37
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2cc(Cl)ccc2Cl)c([N+](=O)[O-])n1
InChIKey: NKJXQHVSTCSUAJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.19, ALogP 4.01, HBA 5, HBD 1, PSA 94.36, QED 0.63
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccccc1)c1cccnc1
InChIKey: FVVXMBTYFRNMAK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92407 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.43, ALogP 3.08, HBA 3, HBD 2, PSA 40.52, QED 0.51
Compound (SMILES): COc1cc(-c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: NRTOUGPMXLJETQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 306.31, ALogP 2.8, HBA 6, HBD 2, PSA 77.38, QED 0.88
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GMCJDXQKUIREGJ-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.41, ALogP 5.18, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2C
InChIKey: LRDRLMCOSRRVKE-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  12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.6
Compound (SMILES): Clc1cc(Cl)cc(C2=NC(Cc3ccccc3)CO2)c1
InChIKey: ODRKWKJFPQWYOM-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  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 306.19, ALogP 4.38, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
InChIKey: RYFFZJHGQCKWMV-YUNKPMOVSA-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 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.34, ALogP 2.93, HBA 7, HBD 3, PSA 113.29, QED 0.56
Compound (SMILES): C#CCOc1ccc(OC)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: VCVRPAWYFSEOOQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.39, ALogP 2.36, HBA 6, HBD 4, PSA 116.28, QED 0.5
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: CHHKXTMXFDBCEX-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 4.29, HBA 5, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: UOTPJUHVENRIFZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.41, ALogP 2.87, HBA 8, HBD 0, PSA 108.21, QED 0.28
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(Cl)c2)c1Cl
InChIKey: YVCNRUUARUIANV-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.12, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)COc3ccc(F)cc3)o2)cc1C
InChIKey: MADFXMJKHCKBCM-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 341.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): CN1CCN(c2ncc3c(n2)CCN(Cc2ccc(Br)s2)C3)CC1
InChIKey: JBIYIMNTTOAKRL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotometric analysis
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.37, ALogP 2.61, HBA 6, HBD 0, PSA 35.5, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)c1cc(F)ccc1S
InChIKey: YOGWMQWWFJRYEW-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 247.29, ALogP 3.37, HBA 2, HBD 2, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC(C(C)(C)C)CC1
InChIKey: PRYQSCKWFZFLNT-AOMIVXANSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.6, ALogP 6.04, HBA 3, HBD 1, PSA 27.63, QED 0.69
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
InChIKey: JZCBZZIWVBWSLX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 410.5, ALogP 1.98, HBA 5, HBD 0, PSA 84.72, QED 0.77
Compound (SMILES): CCOCC(=O)NC1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: NGSBHZFTKFWKBZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 244.15 nM (pChEMBL 6.610000133514404)
Descriptors: MW 531.63, ALogP 3.53, HBA 9, HBD 1, PSA 109.39, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HMPHMVSVRAFTGZ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 402.41, ALogP 4.3, HBA 6, HBD 1, PSA 90.66, QED 0.48
Compound (SMILES): CCc1cc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc1C
InChIKey: PTGPLMZMHWFKRC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2453 nM (pChEMBL 5.610000133514404)
Descriptors: MW 356.45, ALogP 3.41, HBA 5, HBD 0, PSA 58.97, QED 0.77
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F
InChIKey: MFALGLIDMOWGLN-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.37, ALogP 3.35, HBA 5, HBD 1, PSA 67.59, QED 0.75
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: RAXSRGJYBRXWEH-UHFFFAOYSA-N
Target: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJM9
Assay: Inhibition of Mycobacterium tuberculosis recombinant MshC assessed as production of Cys-GlcN-Ins from cysteine by HPLC based fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 522.07, ALogP 4.88, HBA 4, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): COc1ccc(C(CNC(=O)Cc2cccs2)N(C)C)cc1
InChIKey: MDOIHAUZDJOBBD-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  237.3 nM (pChEMBL 6.625)
Descriptors: MW 318.44, ALogP 2.72, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: YXOOERYTESKBEH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 409.47, ALogP 1.32, HBA 6, HBD 3, PSA 113.22, QED 0.56
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(F)cc2)n1
InChIKey: IOZGIZNANBPDOB-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.33, ALogP 3.03, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): COCC/N=c1\ssnc1Cl
InChIKey: MUBCMDNJTHSHSB-ALCCZGGFSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.71, ALogP 1.41, HBA 5, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: HTVFLEDAMZJLSA-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.54, ALogP 4.64, HBA 5, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: LAEMLQRFDSUBJD-ZCYQVOJMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 600.86 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482, ALogP 5.84, HBA 3, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DPMMBTHTYCBMDP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.49, ALogP 5.4, HBA 5, HBD 2, PSA 74.85, QED 0.31
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(Br)c1
InChIKey: PLNMDGZBZDYYEK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: CRRAZXSUDUXJIX-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 341.77, ALogP 2.85, HBA 4, HBD 2, PSA 92.7, QED 0.87
Compound (SMILES): Fc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1
InChIKey: BFFQFOBHPRLZCN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.3, ALogP 4.7, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCCCC(=O)NC(c1ccc(OC)c(OC)c1)c1ccc2cccnc2c1O
InChIKey: VVRFQSOMYLFRRY-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 394.47, ALogP 4.35, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: JSOQTMSSJJUDEG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.47, ALogP 3.99, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: LTMIYMAXHPKSLK-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.27, ALogP 5.67, HBA 5, HBD 1, PSA 62.91, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: WDSSUUAJRDNLDS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67499 nM (pChEMBL 4.171000003814697)
Descriptors: MW 328.37, ALogP 3.01, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): Cn1c(SSc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
InChIKey: VJDGONRHHHOESK-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.53, ALogP 5.29, HBA 6, HBD 0, PSA 35.64, QED 0.44
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XQILZURWAUDZSB-SDXDJHTJSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 459.53, ALogP 6.38, HBA 6, HBD 1, PSA 96.57, QED 0.24
Compound (SMILES): O=C1C=CC(=Nc2ccc3c(c2)Cc2cc(F)ccc2-3)O1
InChIKey: AEVNPJMQKUHUIY-UHFFFAOYSA-N
Target: V-type proton ATPase subunit c' (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32842
Assay: PUBCHEM_BIOASSAY: Dose Response of Small Molecules that Regulate V-ATPase Proton Transport in Yeast using pHLuorin, Cherry Pick 2. (Class of assay: confirmatory) 
Measurement: EC50  7257 nM (pChEMBL 5.138999938964844)
Descriptors: MW 279.27, ALogP 3.54, HBA 3, HBD 0, PSA 38.66, QED 0.64
Compound (SMILES): Cc1cc(NC2=CC(=O)C(=O)c3ccccc32)no1
InChIKey: IFSUAZMMRGKLIC-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  6660 nM (pChEMBL 5.177000045776367)
Descriptors: MW 254.25, ALogP 2.2, HBA 5, HBD 1, PSA 72.2, QED 0.83
Compound (SMILES): COc1ccc(Cn2c(SCc3ccccc3)nnc2-c2ccccn2)cc1
InChIKey: DNVDPENWAKDPQH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.5, ALogP 4.69, HBA 6, HBD 0, PSA 52.83, QED 0.43
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
InChIKey: VMUUBLNWZMGROU-AXXAOYNRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69509 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 578.73, ALogP 4.79, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: MLAZASGSBVENEK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  4580 nM (pChEMBL 5.339000225067139)
Descriptors: MW 352.77, ALogP 0.54, HBA 7, HBD 3, PSA 101.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: PXCSFYDKFROWTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.62, ALogP 2.99, HBA 5, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc[nH]n2)c1
InChIKey: JXBBZJQHFGRSCZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 216.24, ALogP 1.67, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2c(O)cccc12
InChIKey: QBIBHMLLBCXKFX-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 293.32, ALogP 3.78, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O
InChIKey: PDPXPSFGKVOGSM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 29286 nM (pChEMBL 4.53000020980835)
Descriptors: MW 425.44, ALogP 1.68, HBA 9, HBD 2, PSA 133.62, QED 0.45
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: MVIWFFDPSPYDKQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.38, ALogP 2.36, HBA 8, HBD 2, PSA 101.13, QED 0.42
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1
InChIKey: PQJGJICEZJKAOL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 3, HBA 3, HBD 2, PSA 74.85, QED 0.74
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
InChIKey: WPNJSSIGAQECNK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.53, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: MUZGWPOHOQOQKK-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBRMKJXVRIZEJO-NTEUORMPSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.39, ALogP 1.54, HBA 8, HBD 0, PSA 140.14, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: YFWGTWLLBKPUKI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.79, ALogP 3.47, HBA 7, HBD 0, PSA 79.65, QED 0.62
Compound (SMILES): COc1cc(N=Nc2ccc(C)cc2S(N)(=O)=O)c(C)cc1N.O=C(O)C(=O)O
InChIKey: GDNJIJWQGPJEPQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  76170 nM (pChEMBL 4.118000030517578)
Descriptors: MW 334.4, ALogP 2.96, HBA 6, HBD 2, PSA 120.13, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: WODRAXKKRMEMTC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 422.55, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: AKYDRNMIEPVVKJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.9, ALogP 1.15, HBA 7, HBD 1, PSA 110.48, QED 0.59
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCc3cccc(F)c3)C2)cc1
InChIKey: KPDVDVHAIQMTRZ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  74640 nM (pChEMBL 4.126999855041504)
Descriptors: MW 356.44, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: DEXGYQDWSASSFT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 15082 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.58, ALogP 5.95, HBA 5, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): COC1=CC(=O)C(OC)=C(OC)C1=O
InChIKey: OIMLWOWVDNEGEN-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 198.17, ALogP 0.17, HBA 5, HBD 0, PSA 61.83, QED 0.6
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)N[C@@H]1CCCN(Cc2ccccc2)C1
InChIKey: NXHQDLBPEDOBFJ-QGZVFWFLSA-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 Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cc(CS(=O)(=O)Oc2ccc(Cl)cc2)c(O)c([N+](=O)[O-])c1
InChIKey: PAAGMXNSUGSNLR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16100 nM (pChEMBL 4.793000221252441)
Descriptors: MW 388.74, ALogP 2.77, HBA 8, HBD 1, PSA 149.88, QED 0.45
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C1(CCSCC1)C(C#N)=C(N)O2
InChIKey: UMJHNBLPUFYKMD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 320.37, ALogP 0.98, HBA 7, HBD 2, PSA 114.02, QED 0.78
Compound (SMILES): COc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c(OC)c1
InChIKey: YSVCDDYRYVYCHE-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.43, ALogP 4.38, HBA 6, HBD 1, PSA 69.16, QED 0.54
Compound (SMILES): O=C(CSc1ccc(Br)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IDZAUSRAZXXGDD-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.31, ALogP 3.12, HBA 4, HBD 0, PSA 53.76, QED 0.73
Compound (SMILES): Clc1ccc(C=Cc2ccccn2)c(Cl)c1
InChIKey: RKOSAWWBEHBDKH-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.13, ALogP 4.56, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: PGWUCBBTVCNQLA-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  704 nM (pChEMBL 6.1519999504089355)
Descriptors: MW 431.51, ALogP 2.67, HBA 6, HBD 0, PSA 89.98, QED 0.52
Compound (SMILES): COc1cc(N2CCOCC2)ncn1
InChIKey: ZWQPDNRTDRQMRJ-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 195.22, ALogP 0.32, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): Cc1ccc(Oc2ncccc2NC(=O)CCCC(=O)O)c2c1CCC2
InChIKey: AIBHAPAFWTXDCG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.41, ALogP 3.86, HBA 4, HBD 2, PSA 88.52, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1
InChIKey: GDLWEUDNXAFPQE-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.46, ALogP 4.29, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): CCOc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: ODBFITQLIBHDCW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.81, ALogP 4.39, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2C(=O)c2cccs2)c(C)c1
InChIKey: PRUCKCJFCSXWAC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.44, ALogP 3.61, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: NLRDEAZQGGDLPB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 463.6, ALogP 3.47, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)C1
InChIKey: ZSYQKSGFYKGCAP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.29, ALogP 4.59, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1
InChIKey: YPZIUMHQRYIPJJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 2.19, HBA 6, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): CC(C)N(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1
InChIKey: WYFQLWCZJGLWTR-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.62, ALogP 1.3, HBA 5, HBD 1, PSA 82.19, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)C(C)OC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: BMVUSLKOVMDBLC-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.46, ALogP 4.37, HBA 6, HBD 1, PSA 90.66, QED 0.44
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2
InChIKey: MODNMLYGANOZDZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.42, ALogP 3.59, HBA 5, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=C(CC(=O)c1cccs1)c1ccncc1
InChIKey: FFHNDRMNLBJSHI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67534 nM (pChEMBL 4.170000076293945)
Descriptors: MW 231.28, ALogP 2.6, HBA 4, HBD 0, PSA 47.03, QED 0.6
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HOLAEUJDCSCFDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 474.63, ALogP 4.28, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): CCC(=O)NC(c1cc(Cl)c2ccccc2c1O)C1CC1
InChIKey: MAUSATDDROJNKT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.79, ALogP 4.18, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(I)c1
InChIKey: PHZMAJFIJFHPHX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.18, ALogP 3.66, HBA 3, HBD 0, PSA 22, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: NMXGSJBSRAABEA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.69, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): CCC(C)CN1CC2CCC(NC(=O)c3cc(Cl)cc(Cl)c3)C2C1
InChIKey: XNSDAFDBNJBZTP-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 Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9400 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 369.34, ALogP 4.48, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOCC3)cc2)c1
InChIKey: IYMNTEAJVFVBIO-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  13700 nM (pChEMBL 4.86299991607666)
Descriptors: MW 505.64, ALogP 5.97, HBA 7, HBD 0, PSA 49.39, QED 0.28