lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(NC(C)=O)c1c(O)ccc2ccc(O)cc12
InChIKey: XPAPMGLCUGKXJM-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.38, ALogP 3.49, HBA 4, HBD 3, PSA 78.79, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: FTYRPHUIBDQVCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 314.39, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): CC(C)CC(=O)Nc1nnc2n1CCS2
InChIKey: ONMIHAIKNBLEMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 226.3, ALogP 1.37, HBA 5, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccccc1
InChIKey: RUHZAUJBNBBULR-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.35, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccsc2)CC1
InChIKey: MRYKTNIPACAHFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.37, ALogP 1.59, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccccc1
InChIKey: KEJVNASKYBEZQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.34, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C=Cc1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: NIFLUUBQJCFNNC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.43, ALogP 4.8, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): CCOC(=O)c1nc2cc3n(c(C)c-2c1C)C(C)C(CC)=C3C.Cl
InChIKey: IYCIBHRTKNWRHW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.41, ALogP 4.54, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2nc[nH]n2)cc1
InChIKey: QGPWPOUIVQUYRG-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 218.22, ALogP 1.07, HBA 4, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc2c(s1)CCCC2
InChIKey: YSWPLEPAAGQXAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 440.97, ALogP 3.55, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCC(c1ccccc1)C(CC)c1cc(O)c(O)c(O)c1
InChIKey: ISDIKFNVTHSTFC-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) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 286.37, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: HHLAJTWCKSBJFA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 296.33, ALogP 2.49, HBA 7, HBD 0, PSA 88.17, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KHBHPXDAFYEHON-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 557.88, ALogP 3.39, HBA 7, HBD 1, PSA 74.88, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: CJFQNIYVIFWKDV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 541.72, ALogP 5.47, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CC(=NNC(=S)SCc1ccccc1)c1ccccn1
InChIKey: GAPPGYVPJUGIHP-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 301.44, ALogP 3.61, HBA 4, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): Cc1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: ZDRPSZQLMODADQ-UHFFFAOYSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 = 36524 nM (pChEMBL 4.440000057220459)
Descriptors: MW 316.43, ALogP 2.84, HBA 2, HBD 0, PSA 11.53, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1
InChIKey: HEDRUNDAXJRNDL-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 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 387.55, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCCC2)cc1
InChIKey: HADBTEMVDIMDLW-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 = 15301 nM (pChEMBL 4.820000171661377)
Descriptors: MW 511.62, ALogP 4.51, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-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 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NSCWBNLUISHXOT-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 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 410.9, ALogP 2.73, HBA 6, HBD 0, PSA 68.61, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: HPEXXDPEAKVBRQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1
InChIKey: SDHJJTRQLAAMTF-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 = 11926.2 nM (pChEMBL 4.920000076293945)
Descriptors: MW 323.37, ALogP 0.03, HBA 4, HBD 1, PSA 86.79, QED 0.83
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1
InChIKey: ARZWFJWBGYWQHV-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 294.35, ALogP 4.16, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1c(F)cccc1F
InChIKey: LDTJAPAVRRZWAV-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.34, ALogP 3.57, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCOC(=O)n1c(=O)n(Cc2ccccc2Cl)c2ccccc21
InChIKey: XRVOXERKGYMRCE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.77, ALogP 3.51, HBA 5, HBD 0, PSA 53.23, QED 0.74
Compound (SMILES): Cc1ccc(C)c(-n2cc(CNC(C)Cn3cncn3)c(-c3ccccc3)n2)c1
InChIKey: MEMKNMSANHWTDT-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 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 386.5, ALogP 3.93, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): Clc1nss/c1=N\c1ccc(Br)cc1
InChIKey: LJAVWPXZZIDCAS-FLIBITNWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.63, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): CN(C)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: KCLIHUJTBJQERL-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 270.36, ALogP 3.12, HBA 4, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CC(=NNC(=S)N1CCCCC1)c1cccc(C)n1
InChIKey: PVHGAKSBSCSRFX-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 276.41, ALogP 2.47, HBA 3, HBD 1, PSA 40.52, QED 0.51
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: DJQGERRJKDXQOC-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccc([N+](=O)[O-])cc1
InChIKey: RRRIUZTYKDNUQH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 298.34, ALogP 4.48, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: AFZZOKNCQSGICP-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.57, ALogP 1.61, HBA 6, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): Cc1nn(-c2nccs2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: KSDTZAWGXZOFIW-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 340.25, ALogP 3.69, HBA 5, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): COc1cccc(N2CCN(c3nc(O)cc(-c4ccccc4C)n3)CC2)c1
InChIKey: KYXCMUNPUKTMEP-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91154 nM (pChEMBL 4.039999961853027)
Descriptors: MW 376.46, ALogP 3.49, HBA 6, HBD 1, PSA 61.72, QED 0.75
Compound (SMILES): Fc1ccc(OCCn2cc(C(=S)N3CCCCC3)c3ccccc32)cc1
InChIKey: URJMTZFKXDYQBB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.5, ALogP 5.02, HBA 3, HBD 0, PSA 17.4, QED 0.58
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl
InChIKey: QDXGAJIGONMOCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR 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, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: IOHOARZRIYTCHM-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.38, ALogP 2.54, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: KWQSUGMGNQXAJP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.63, ALogP 3.01, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21
InChIKey: ZDFMCUHFIYMYTO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.54, ALogP 1.23, HBA 8, HBD 6, PSA 122.72, QED 0.21
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZRBMIWLPPDCMKU-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.92, ALogP 4.87, HBA 5, HBD 1, PSA 64.74, QED 0.48
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: CYNLZIBKERMMOA-AWQFTUOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at human GPR35 expressed in human HT29 cells after 1 hr by DMR assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 395.44, ALogP 2.53, HBA 6, HBD 2, PSA 80.54, QED 0.36
Compound (SMILES): CC(C)NC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O
InChIKey: MPHNWPSFKPHSCJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) using PDCE1 as substrate incubated for 30 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 403.45, ALogP 2, HBA 6, HBD 1, PSA 75.02, QED 0.76
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@H](C)CC)nn3)CC2)n1
InChIKey: ZOEJHQRVPUSZPO-KJNPKWKPSA-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 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 937.17, ALogP -1.38, HBA 21, HBD 6, PSA 329.37, QED 0.02
Compound (SMILES): Cc1oc2c(c1C(=O)NCc1ccccn1)C(=O)c1ccccc1C2=O
InChIKey: CADVOFJDKPAHRA-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: DnaB Intein secondary assay Measured in Biochemical System Using Plate Reader - 2047-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223]
Measurement: AC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 346.34, ALogP 2.69, HBA 5, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): O=C1C=CC2(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)[C@H](Sc2ccccc2O)C1
InChIKey: MVOSDBCIDUUTEH-UBFVSLLYSA-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  43800 nM (pChEMBL 4.359000205993652)
Descriptors: MW 430.52, ALogP 5.61, HBA 5, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(C(F)(F)F)c1
InChIKey: ROHBTCZGZVBWBB-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C.I
InChIKey: GLYBAERSCQCHDX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 343.52, ALogP 4.89, HBA 3, HBD 0, PSA 27.96, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nnc(O)c3ccccc23)cc1
InChIKey: PVXUYPLWMVPQAL-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 = 16162 nM (pChEMBL 4.789999961853027)
Descriptors: MW 293.33, ALogP 2.7, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1[S+](C)[O-]
InChIKey: GFZRDXSZLLWNGS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.27, ALogP 1.2, HBA 3, HBD 1, PSA 69.59, QED 0.79
Compound (SMILES): O=C(O)c1ccc(C=c2sc(=CC(=O)c3ccco3)[nH]c2=O)cc1
InChIKey: GCMGGIOYKZYJRJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.34, ALogP 1.22, HBA 5, HBD 2, PSA 100.37, QED 0.7
Compound (SMILES): Cc1ccc(/N=C/c2cccc(O)c2O)c(C)c1
InChIKey: REONECMWKZYBTN-CXUHLZMHSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 13957.5 nM (pChEMBL 4.860000133514404)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.62
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: GPXCSBAHAMMVSR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.49, ALogP 3.73, HBA 4, HBD 0, PSA 26.63, QED 0.64
Compound (SMILES): Fc1ccc2cnc(-c3ccccc3F)cc2c1
InChIKey: MLSXMYFKKPFNMG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 241.24, ALogP 4.18, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2[N+](=O)[O-])cc1
InChIKey: RXMAWDAFFXYYHI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8188 nM (pChEMBL 5.090000152587891)
Descriptors: MW 342.38, ALogP 3.86, HBA 4, HBD 1, PSA 89.31, QED 0.58
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(Cl)c(Cl)c1
InChIKey: YUGPGRJZHXNJSK-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)/C=C/N(C)C
InChIKey: HYBSAHPNXCCSOM-CMDGGOBGSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.73, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C=C(C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: XYCHWLCLYCVEFS-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 249.77, ALogP 4.81, HBA 2, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: BNHOWVNWMKVGHF-DEDYPNTBSA-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 379.45, ALogP 2.98, HBA 6, HBD 2, PSA 80.54, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: JJMZLVASVSISLC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FAM-Bid peptide from N-terminal 8x His-tagged Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: GPDZDGRYESPHKI-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.47, ALogP 3.55, HBA 6, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccncc1
InChIKey: UOGTXKFLPZVENC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 236.27, ALogP 1.46, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: GHPBGDKQKVFAOU-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 = 12319 nM (pChEMBL 4.909999847412109)
Descriptors: MW 393.51, ALogP 1.03, HBA 5, HBD 2, PSA 101.73, QED 0.65
Compound (SMILES): CS(=O)(=O)c1nc([N+](=O)[O-])nn1CCCc1ccccc1
InChIKey: MOIKHYXSJHNKQJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 310.33, ALogP 1.22, HBA 7, HBD 0, PSA 107.99, QED 0.59
Compound (SMILES): CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1
InChIKey: ANJKHGQGRYJRCY-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 284.39, ALogP 3.1, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccco1
InChIKey: GWZXJYKYGBWOPM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
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 OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92384 nM (pChEMBL 4.033999919891357)
Descriptors: MW 326.32, ALogP 3.33, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): COC1=C(Br)C(=O)c2nc(C)ccc2C1=O
InChIKey: XEGBXQGPUKNRNM-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  3770 nM (pChEMBL 5.423999786376953)
Descriptors: MW 282.09, ALogP 2.02, HBA 4, HBD 0, PSA 56.26, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: OBDWBAUKBRIENL-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 543.69, ALogP 4.61, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc(OC)c1
InChIKey: LFNLHHDSPPMHLQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 364.4, ALogP 3.13, HBA 5, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)c1
InChIKey: XEQOKLYLCIZARJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 2.58, HBA 5, HBD 4, PSA 124.6, QED 0.47
Compound (SMILES): O=C(NCCCc1ccccc1)c1c(O)nc2sccn2c1=O
InChIKey: POFLFRFRZIPPPG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.38, ALogP 1.82, HBA 6, HBD 2, PSA 83.7, QED 0.7
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)C=CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ONVBDYWGWKUWMH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 336.43, ALogP 3.02, HBA 4, HBD 0, PSA 68.28, QED 0.86
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: ZRYTVCOCYWEADB-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: FTYRPHUIBDQVCC-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 314.39, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccccc1
InChIKey: RUHZAUJBNBBULR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 299.35, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccccc1
InChIKey: KEJVNASKYBEZQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.34, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc2c(s1)CCCC2
InChIKey: YSWPLEPAAGQXAS-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 440.97, ALogP 3.55, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: HHLAJTWCKSBJFA-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3874 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.33, ALogP 2.49, HBA 7, HBD 0, PSA 88.17, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KHBHPXDAFYEHON-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 557.88, ALogP 3.39, HBA 7, HBD 1, PSA 74.88, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: CJFQNIYVIFWKDV-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 541.72, ALogP 5.47, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): Cc1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: ZDRPSZQLMODADQ-UHFFFAOYSA-M
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 3875 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.43, ALogP 2.84, HBA 2, HBD 0, PSA 11.53, QED 0.52
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCCC2)cc1
InChIKey: HADBTEMVDIMDLW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.62, ALogP 4.51, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NSCWBNLUISHXOT-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.9, ALogP 2.73, HBA 6, HBD 0, PSA 68.61, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: HPEXXDPEAKVBRQ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.91