lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-c3cncs3)cc1)C2
InChIKey: HNLSEAHZKDLOFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 530.6, ALogP 5.79, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BKTXASGLTRKYKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.53, ALogP 4.62, HBA 4, HBD 2, PSA 95.16, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc3ccccc3[nH]1)C2
InChIKey: JPQZUJGQGYTZPT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.96, ALogP 4.17, HBA 4, HBD 2, PSA 94.74, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2
InChIKey: KDNVMLRNFBKRHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1
InChIKey: LEBFIEKFLKFSDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.45, ALogP 3.35, HBA 6, HBD 1, PSA 104.98, QED 0.65
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1
InChIKey: LFEROJSQMPEGCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.51, ALogP 3.82, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): Cc1nnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: CUGHGQZFDYOJGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.96, ALogP 3.46, HBA 6, HBD 1, PSA 91.84, QED 0.68
Compound (SMILES): Cc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ROCXIAVBNAMBLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.89, ALogP 2.99, HBA 6, HBD 1, PSA 104.98, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1nc(C(F)(F)F)cs1)C2
InChIKey: SZVWQZIZRCBQFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.48, ALogP 4.53, HBA 6, HBD 1, PSA 91.84, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2
InChIKey: REEPZLFUFBRGRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.94, ALogP 3.15, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc[nH]n1)C2
InChIKey: GFLCDRXRUKOTNK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.44, ALogP 2.78, HBA 5, HBD 2, PSA 107.63, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SNC-204B8 cells assessed as Amyloid beta protein 1-x level after 16 hrs by ELISA assay
Measurement: ED50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10457 nM (pChEMBL 4.980000019073486)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): Oc1nc(SCc2cccc(F)c2)nc2ccccc12
InChIKey: SGHVJQVNQCWSEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.33, ALogP 3.77, HBA 4, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): CC[n+]1c(C)n(Cc2ccccc2)c2ccc(Cl)cc21.[I-]
InChIKey: VRZLZXSYYKPAQW-UHFFFAOYSA-M
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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 285.8, ALogP 3.96, HBA 1, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): COc1cc2cc(C(=O)N3CC(COS(C)(=O)=O)c4ccc(O)cc43)[nH]c2c(OC)c1OC
InChIKey: SXQWVORVQPQIJG-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 = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 476.51, ALogP 2.62, HBA 8, HBD 2, PSA 127.39, QED 0.5
Compound (SMILES): Cc1cc(C)c(CN2CCN(C(=O)Cn3cnc4c(NCc5ccccc5)ncnc43)CC2)c(C)c1
InChIKey: PBJHRNPBEIJPHJ-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 362.58 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.62, ALogP 3.71, HBA 7, HBD 1, PSA 79.18, QED 0.43
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: KMARMZLDSPVBTN-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 3. (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 444.54, ALogP 1.98, HBA 7, HBD 1, PSA 74.88, QED 0.44
Compound (SMILES): O=c1c2ccc(Br)cc2sn1-c1ccccc1
InChIKey: HBZUPVWOAHOGRG-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 = 3611.33 nM (pChEMBL 5.440000057220459)
Descriptors: MW 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): O=C(CN1CCCCC1)NNC(=O)c1cccc(Br)c1
InChIKey: CNFDNZNQIKNQLC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 340.22, ALogP 1.7, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cc4ncccn4n3)C2)cc1C
InChIKey: BXJRZVAEKJPPAU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4141 nM (pChEMBL 5.380000114440918)
Descriptors: MW 349.44, ALogP 3.06, HBA 5, HBD 1, PSA 62.53, QED 0.79
Compound (SMILES): Cc1cc(CNC(=O)Cc2c(F)cccc2Cl)nn1C
InChIKey: MYYZBNDHHBIUDA-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 295.75, ALogP 2.38, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): COc1cc(NCCCCCCN)c2ncccc2c1OC
InChIKey: DWYYPHBWAAFIRH-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 303.41, ALogP 3.18, HBA 5, HBD 2, PSA 69.4, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1-n1sc2cc(F)ccc2c1=O
InChIKey: YQNRPZIKWBYEHO-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.75, ALogP 4.15, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3cc([N+](=O)[O-])ccc3c2[N+](=O)[O-])cc1
InChIKey: PAEPREUGBQWNQF-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 = 11883 nM (pChEMBL 4.920000076293945)
Descriptors: MW 387.37, ALogP 3.77, HBA 6, HBD 1, PSA 132.45, QED 0.52
Compound (SMILES): COc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: FZHXBXKVCHGELH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.13, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CC(C)C[C@@H](CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@H](CN)CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)O)C(=O)O.Cl
InChIKey: ZQDGNXWFFCEDLN-NATPOTRJSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 766.86, ALogP 0.24, HBA 11, HBD 10, PSA 303.48, QED 0.06
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccs1)c1ccc(OCC)cc1
InChIKey: IEBXKEDGWITIEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.44, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)SCC3)cc1
InChIKey: OWDPWYIEQMRRIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.6, ALogP 3.78, HBA 9, HBD 1, PSA 91.68, QED 0.39
Compound (SMILES): CC(C)(C)CCN1CCC[C@H](NC(=O)COc2ccccc2Cl)C1
InChIKey: LJIWANQMRGKDSD-HNNXBMFYSA-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 352.91, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: OXFWYLXQGPAEMM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 284.36, ALogP 2.55, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CN(C)C(CNC(=O)CCc1c[nH]c2ccccc12)c1ccccc1
InChIKey: CAGCGZAFCQWSJF-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  74.7 nM (pChEMBL 7.126999855041504)
Descriptors: MW 335.45, ALogP 3.52, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): Cc1nc(N2CCC(C(O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: SLVFFAQMKWGIAS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 393.56, ALogP 4.83, HBA 5, HBD 1, PSA 49.25, QED 0.69
Compound (SMILES): Cc1cncc(NC(=O)Nc2cccc(F)c2)c1.O=C(O)C(F)(F)F
InChIKey: RMQLIXKNMPIWQK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)SC1=S
InChIKey: ICGJMQLTLREJES-BOPFTXTBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: PUBCHEM_BIOASSAY: Late stage assay provider counterscreen for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg): Luminescence-based cell-based dose response assay for partial agonists of the peroxisome proliferator-activated receptor alpha (PPARA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1051, AID1300, AID1319, AID1679, AID1808, AID504446, AID504447, AID504452, AID504453, AID631]
Measurement: EC50  243 nM (pChEMBL 6.613999843597412)
Descriptors: MW 417.48, ALogP 4.08, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1Cl
InChIKey: HVBPILKPUCKSIP-WQLSENKSSA-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.62, ALogP 4.4, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: UIDGLYUNOUKLBM-PRGLGRKWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4621 nM (pChEMBL 5.329999923706055)
Descriptors: MW 624.55, ALogP -1.38, HBA 16, HBD 9, PSA 258.43, QED 0.15
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O
InChIKey: AKNPJRPYCKUCME-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  7740 nM (pChEMBL 5.111000061035156)
Descriptors: MW 387.37, ALogP 2.08, HBA 6, HBD 3, PSA 138.64, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc([S+]([O-])Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: LKWVQGBAQZESOK-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 = 2168 nM (pChEMBL 5.659999847412109)
Descriptors: MW 306.3, ALogP 2.81, HBA 5, HBD 0, PSA 109.34, QED 0.48
Compound (SMILES): Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Br)cc3)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: LCXCNVBZXSFFOJ-ZCYQVOJMSA-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  33960 nM (pChEMBL 4.468999862670898)
Descriptors: MW 526.45, ALogP 5.95, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): O=C(O)c1cc2c(cc1NC(=O)c1ccccc1OC(F)F)OCCCO2
InChIKey: CQVMLPGEOFPZNS-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.32, ALogP 3.4, HBA 5, HBD 2, PSA 94.09, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CSCc3ccccc3)cc2)cc1
InChIKey: IURIYGYZZMSJTF-CVKSISIWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.56, ALogP 4.4, HBA 5, HBD 2, PSA 79.79, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2)cc1OC
InChIKey: FOOKSOTZDZCFMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 54.84 nM (pChEMBL 7.260000228881836)
Descriptors: MW 406.89, ALogP 3.89, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CN(C(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccccc1
InChIKey: HBAZECSUFUNQTJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): C(=C1c2ccccc2-c2ccccc21)c1ccccn1
InChIKey: WKMNILFJGKLWSI-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 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 255.32, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1
InChIKey: WDADCPCNAFTPRZ-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 274.68, ALogP 4.2, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COCCNC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIKey: RDYHINJVSIBMHP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 375.13, ALogP 2.93, HBA 4, HBD 2, PSA 68.82, QED 0.79
Compound (SMILES): CCOC(=O)N1CCc2cc(OC)c(OC)c3c2c1cc1cc(OC)c(OC)cc13
InChIKey: UBNQMQAKEHACQS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 2696 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.45, ALogP 4.55, HBA 6, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: QASBYVOQTJTHER-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 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.47, ALogP 4.06, HBA 8, HBD 0, PSA 83.04, QED 0.34
Compound (SMILES): O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12
InChIKey: ASNZTVAKQDBAGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 317.14, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
InChIKey: UBWOAPANZPJDBH-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 350.17, ALogP 3.41, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZUKYYBKVTWCOCF-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.21, ALogP 3.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/Nc1ccc(C(=O)O)cc1
InChIKey: WTZGCJGEUGFEHH-OQLLNIDSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.34, ALogP 2.1, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: QEAUKIUXCRDYKO-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 434.51, ALogP 2.51, HBA 6, HBD 1, PSA 94.17, QED 0.61
Compound (SMILES): CCC(C)N1C(=O)C2C(C(=O)Nc3cccc(OC)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1C
InChIKey: VGVBIXXFDSOSQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.62, ALogP 3.28, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(C(C)C)s2)cc1
InChIKey: QYAJDSZPZOJCQH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.38, ALogP 2.85, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIKey: UJUNEZBQMKQLAE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.24, ALogP 3.53, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nccs1
InChIKey: WXGIREMEFHFTRW-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60714
Assay: Inhibition of mouse FLAG-tagged FATP1-mediated [1-14C] oleic acid conversion to [1-14C] oleoyl-CoA after 20 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 2.04, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1
InChIKey: MVVVTWKSLWSNNR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8056 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.19, ALogP 1.35, HBA 7, HBD 3, PSA 157.57, QED 0.5
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)COc2ccc(F)cc2Cl)o1
InChIKey: DYKBXHVKCCTNLC-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  5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 341.77, ALogP 3.47, HBA 5, HBD 1, PSA 77.25, QED 0.9
Compound (SMILES): CNS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIKey: XKBCISMVWOJEGS-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.26, ALogP 0.3, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(C(=O)N(C)C)CC1
InChIKey: ZRTPYBIUORCJPQ-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 319.4, ALogP 1.7, HBA 3, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): CC(=O)Nc1cc2c3c(cccc3c1)-c1ccccc1-2
InChIKey: DCGVCFDUNWGKEI-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 8837 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.31, ALogP 4.45, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(C(=O)c2ccc(C(C)=O)s2)C1
InChIKey: TWVPYYJAQJLNIS-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1060 nM (pChEMBL 5.974999904632568)
Descriptors: MW 389.45, ALogP 3.83, HBA 5, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: FCROWDAKNKFHDO-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): C=C1C(=O)c2sccc2C(c2ccc(OC)c(OC)c2)C1COC(C)=O
InChIKey: PVXHLLQGGGFFSZ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 21389 nM (pChEMBL 4.670000076293945)
Descriptors: MW 372.44, ALogP 3.83, HBA 6, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): Cc1cc(C)cc(OCCOc2ccc(C)nc2[N+](=O)[O-])c1
InChIKey: RPUFFNUPFHXTBJ-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 302.33, ALogP 3.37, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: HZWUWYUGWFLYHH-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.42, ALogP 2.2, HBA 5, HBD 2, PSA 99.07, QED 0.85
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2C(F)(F)F)SC1=S
InChIKey: HMRJIMGJMJZYRZ-YHYXMXQVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical dose response competitive binding LanthaScreen assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: IC50  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.36, ALogP 4.4, HBA 4, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)c2C3=O)cc1OC
InChIKey: GTEHDFYFQLMNHH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 638.53, ALogP 5.41, HBA 8, HBD 0, PSA 106.11, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2Cl)n1
InChIKey: UTRVGZUOZQWIIG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.77, ALogP 2.95, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1c(N)nc2ccccc21
InChIKey: HCRJQMZWSFKNPD-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CC(C)(C)CCN1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIKey: XFFZKRBTUAINIL-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 (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 383.36, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): C=CCNC1=C(C(=O)CCC(=O)OC)C(=O)CC(C)(C)C1
InChIKey: JVOGKHZEEQZWDF-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.36, ALogP 1.93, HBA 5, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
InChIKey: LICXPSANFSKLPY-IPHIBUEMSA-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 939.18, ALogP -0.77, HBA 22, HBD 6, PSA 311.22, QED 0.04
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: LSUZOGXBHPUJJO-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 329.31, ALogP 1.96, HBA 6, HBD 2, PSA 94.09, QED 0.83
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCCN1C(=O)NC(C)(C)C1=O
InChIKey: BGZJSXVKNRCQNM-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 333.39, ALogP 2.05, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): COc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OTXSJKFJDSAKGO-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 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIKey: LVWFLTFTSGBKPM-VVXOGMOBSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.37, ALogP 2.35, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CC(C)=CCc1c(O)ccc(C2COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)c1O
InChIKey: FSHPJPOJLGCQOJ-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 = 15881 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.49, ALogP 4.89, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C(=S)NCc2ccc(F)cc2)c1
InChIKey: PNFQVVSCPSFBKW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 305.37, ALogP 3.31, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: WOTJDNIZCHQGLT-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 553.46, ALogP 2.75, HBA 8, HBD 1, PSA 84.11, QED 0.34
Compound (SMILES): c1ccc(Cc2nc(N3CCC(Cc4ccccc4)CC3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: XWVGOOYDDXSLLC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 453.66, ALogP 6.62, HBA 4, HBD 0, PSA 29.02, QED 0.34
Compound (SMILES): C=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: YSOKENZJQWPLRA-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by ELISA
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 354.4, ALogP 3.48, HBA 5, HBD 3, PSA 86.99, QED 0.4
Compound (SMILES): CC1=CC(O)C(O)C2(C)C1CC1OC(=O)CC3C(C)C(O)C(=O)C2C13CO
InChIKey: NICGZSVOGGAMTD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  6910 nM (pChEMBL 5.160999774932861)
Descriptors: MW 380.44, ALogP -0.2, HBA 7, HBD 4, PSA 124.29, QED 0.37
Compound (SMILES): O=C(CSc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(F)cc1)N1CCCCC1
InChIKey: VEAXSRUATSGRPY-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 444.49, ALogP 2.3, HBA 9, HBD 2, PSA 117.26, QED 0.56
Compound (SMILES): Cc1c(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: HMDLKJPYWBLNIT-QNGOZBTKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.58, ALogP 5.04, HBA 6, HBD 0, PSA 47.24, QED 0.32
Compound (SMILES): Clc1nss/c1=N\c1nccs1
InChIKey: DCKNBMWQMQGGHB-YWEYNIOJSA-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 235.75, ALogP 2.55, HBA 6, HBD 0, PSA 38.14, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1
InChIKey: APHHLFBFWVOJET-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 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 379.44, ALogP 4.22, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)cc(Cl)c1
InChIKey: AYICMXMKRHOVKC-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