lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3c(c2)nc(C)n3C)c1
InChIKey: MVHMNGJHFDBSPK-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 = 5526 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.39, ALogP 3.51, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)C2CC3CCN2)c1
InChIKey: FBNKVZSZTNXOQU-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  4640 nM (pChEMBL 5.333000183105469)
Descriptors: MW 249.36, ALogP 4.18, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COc1cc(N2C(=O)C=CC2=O)ccc1N1C(=O)C=CC1=O
InChIKey: XNQDMRZDZGPNHW-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 = 10979 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.25, ALogP 0.55, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): Clc1ccc(-c2c[n+](-c3ccc(Cl)cc3)c3n2CCCCC3)cc1.[Br-]
InChIKey: OKOIWBWYLCRPMS-UHFFFAOYSA-M
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  26400 nM (pChEMBL 4.578000068664551)
Descriptors: MW 358.29, ALogP 5.47, HBA 1, HBD 0, PSA 8.81, QED 0.54
Compound (SMILES): Cc1nonc1NC(=O)Nc1cccnc1
InChIKey: NXRCDGIGKSHKAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.2, ALogP 1.42, HBA 5, HBD 2, PSA 92.94, QED 0.8
Compound (SMILES): CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: HATTXEXXJCLNSP-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 406.58, ALogP 5.87, HBA 6, HBD 0, PSA 43.6, QED 0.36
Compound (SMILES): O=C(NCCC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1Cl
InChIKey: QIRJSRJAWFYJDW-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 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 387.87, ALogP 2.51, HBA 4, HBD 2, PSA 72.88, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2ccc3c(c2)OCO3)nc1
InChIKey: VPFYTRFENPZHFQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 286.25, ALogP 2.16, HBA 7, HBD 1, PSA 98.88, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)c1
InChIKey: JJPCPGUVGORDHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 2.38, HBA 5, HBD 2, PSA 83.14, QED 0.85
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ITUWNGFOUGBZAY-MDWZMJQESA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7509 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.65, ALogP 3.56, HBA 7, HBD 1, PSA 116.1, QED 0.32
Compound (SMILES): Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2)C(C)C)cc1
InChIKey: LPXYXONGJPBSHG-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 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1OC
InChIKey: LHHTXKGWAXRVLN-UYRXBGFRSA-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 = 12898 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.57, ALogP 4.02, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): O=C(N[C@@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NC[C@@H](c2ccccc2)OC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: XZGRFXMRKPBHKO-YUGDCTLVSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 701.82, ALogP 5.67, HBA 7, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): Cc1ccc(NC(S)=NCCc2c[nH]cn2)cc1C
InChIKey: ZTDAUBBNHALUIZ-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  266.7 nM (pChEMBL 6.573999881744385)
Descriptors: MW 274.39, ALogP 2.97, HBA 2, HBD 3, PSA 53.07, QED 0.46
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2ccccc2)N1c1nccs1
InChIKey: VHXHKBJDBDGPEJ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.39, ALogP 4, HBA 5, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: PTJKSOQNNSCULC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 357.3, ALogP 2.62, HBA 7, HBD 1, PSA 95.71, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: DXTSJXPAIJCYKQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 498.69, ALogP 3.92, HBA 5, HBD 0, PSA 64.17, QED 0.58
Compound (SMILES): CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCc2cccc(C(F)(F)F)c2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C
InChIKey: ODCCXRLUJLCMNA-BKDIXXSNSA-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 695.83, ALogP 5.8, HBA 4, HBD 2, PSA 105.82, QED 0.28
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(Cc2ccccc2)CC1.Cl.O
InChIKey: YESDZWHDKWHBLA-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  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 369.42, ALogP 3, HBA 5, HBD 1, PSA 84.71, QED 0.62
Compound (SMILES): CCCC(=O)N(CCN1CCOCC1)c1nc2c(OCC)cccc2s1.Cl
InChIKey: YAUTVENCKKEZAO-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 377.51, ALogP 3.16, HBA 6, HBD 0, PSA 54.9, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2C(=O)N(c3ccc(NC(=O)c4ccccn4)cc3Cl)C(=O)[C@@H]21
InChIKey: CEQFGBDWPIJQAJ-GASCZTMLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 369.81, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): COc1ccc(C(CNC(=O)Cc2ccc3ccccc3c2)N(C)C)cc1
InChIKey: XSLCXLFZWSRXND-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  53.3 nM (pChEMBL 7.2729997634887695)
Descriptors: MW 362.47, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1
InChIKey: UQMVARNJDLMDKL-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 467.55, ALogP 3.52, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): COc1cccc(N2[C@@H](CC(C)=O)c3ccc(/C=C/C(C)=O)cc3S2(=O)=O)c1
InChIKey: MIIGQUDDDNKMOW-DUIUGDAFSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 399.47, ALogP 3.53, HBA 5, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCCc4ccccc4)nc(C)c3c2C)cc1
InChIKey: KANSFAOYPRSGAV-UHFFFAOYSA-N
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 > 85379 nM (pChEMBL 4.068999767303467)
Descriptors: MW 443.55, ALogP 3.82, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])s1
InChIKey: VTTSBANTUKOTNM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12251 nM (pChEMBL 4.909999847412109)
Descriptors: MW 333.37, ALogP 2.75, HBA 6, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-n3sc4ccccc4c3=O)sc2c1
InChIKey: BBFCCMKUYRGWHL-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.46, ALogP 3.07, HBA 7, HBD 0, PSA 69.03, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)c(NC(=O)c2ccccc2F)c1
InChIKey: BBLFMLXOUQUXTP-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 > 67518 nM (pChEMBL 4.171000003814697)
Descriptors: MW 366.37, ALogP 4.78, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1F
InChIKey: RVPBLHRTQNDJPR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 455.56, ALogP 3.97, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)CC(C)C)cc2)cc1
InChIKey: QMKZXESKCHTWDO-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 4. (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 493.67, ALogP 4.36, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nc(CC)nc3c2c(=O)n(C)c(=O)n3C)CC1
InChIKey: WROPHUCBNQEVDU-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 450.52, ALogP -0.02, HBA 10, HBD 0, PSA 119.63, QED 0.46
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: AONZACXEEZRNMD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.45, ALogP 4.24, HBA 5, HBD 0, PSA 72.64, QED 0.47
Compound (SMILES): CCCCCC1CC(COc2ccccc2)OC1=O
InChIKey: HPDUUKCYHLISGS-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 6267 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.35, ALogP 3.58, HBA 3, HBD 0, PSA 35.53, QED 0.56
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1
InChIKey: NFSCUWRBWSSYFF-FOWTUZBSSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.48, ALogP 2.8, HBA 6, HBD 0, PSA 97, QED 0.76
Compound (SMILES): Cn1c(CCN2CCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: CZAAQUGWDAQLHG-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 418.95, ALogP 3.67, HBA 5, HBD 1, PSA 67.23, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: IMBPDUMBJKDSPJ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human full-length LIMK2 expressed in Sf9 cells assessed as incorporation of [33P] from ATP into biotinylated-cofilin substrate in presence of 300 uM ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.5, ALogP 3.78, HBA 3, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): COCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIKey: GSSYIIAJSSNCJU-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 280.28, ALogP 1.91, HBA 7, HBD 0, PSA 75.84, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)NCCN(C)C)c3ccccc3n2)cc1
InChIKey: RAHLWJJLVNDBCC-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  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 365.5, ALogP 3.99, HBA 4, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)NCc1ccc(F)cc1
InChIKey: UCQUZVPOEGBXCV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.4, ALogP 1.66, HBA 6, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1
InChIKey: LLWPUMKFYHZTGM-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  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 378.93, ALogP 4.1, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC1CCCCC1C
InChIKey: WOBHOUZCIXUNIJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11972 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.4, ALogP 2.9, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)OCO2
InChIKey: YQBGXUBGOZWFDN-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 319.7, ALogP 3.02, HBA 4, HBD 2, PSA 84.86, QED 0.91
Compound (SMILES): CNc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12.Cl
InChIKey: FYZKJMWKIWOIDW-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34640 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.44, ALogP 3.03, HBA 4, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): Clc1ccc(C=Cc2ccccn2)cc1
InChIKey: KSRMKBJYFVLXQU-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 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 215.68, ALogP 3.91, HBA 1, HBD 0, PSA 12.89, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: AQTOEFKBMJNVRD-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.57, ALogP 3.24, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): CCCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: YZUXHOREZMQYCG-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 521.73, ALogP 5.15, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(OC(F)F)cc3)CC2)c1
InChIKey: HARJHYFWSFGVDX-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 434.48, ALogP 3.71, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)O)C1
InChIKey: IJIVRVVHHDLZKV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 349.84, ALogP 4.48, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): O=C(NNC(=O)C1CC(c2cccnc2)=NO1)Nc1cccc(F)c1
InChIKey: CTAJHYUUWQOTHA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.32, ALogP 1.57, HBA 5, HBD 3, PSA 104.71, QED 0.74
Compound (SMILES): O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)c1ccc(Cl)s1
InChIKey: OINZBIOUQXNPBE-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 376.82, ALogP 2.81, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1
InChIKey: YEVKYOSBDGBFHJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  74400 nM (pChEMBL 4.127999782562256)
Descriptors: MW 388.49, ALogP 3.74, HBA 6, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): Cc1ccc(SC2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1
InChIKey: QOHQFFNJYZABNV-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.42, ALogP 3.94, HBA 4, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C1N[C@@H](Cc2c[nH]c3ccccc23)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C\C[C@H]1CC(=O)N(CCO)Cc1ccccc1
InChIKey: SYZKJNCZSVKELC-PYQJOUQSSA-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 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 625.74, ALogP 5.11, HBA 5, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cn1c(=O)c2c(-c3cccc(F)c3)c3c(nc2n(C)c1=O)-c1ccccc1C3O
InChIKey: LAOOHNQKYSQYKU-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 389.39, ALogP 2.5, HBA 6, HBD 1, PSA 77.12, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: QWFSWDLRFATGAF-ASHZAFPQSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  27800 nM (pChEMBL 4.556000232696533)
Descriptors: MW 561.64, ALogP 3.73, HBA 7, HBD 3, PSA 133.33, QED 0.38
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: XFNSTTZHBRJUAC-JYFHCDHNSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 568.57, ALogP 6.5, HBA 4, HBD 1, PSA 67.87, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccccc3)sc21
InChIKey: PMZQAIRCKWPDLO-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.39, ALogP 3.83, HBA 5, HBD 0, PSA 56.14, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)no1
InChIKey: IUORVORDRKIRGJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.54, ALogP 4.22, HBA 8, HBD 1, PSA 90.02, QED 0.49
Compound (SMILES): COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(C)cc(Br)cc32)ccc1O
InChIKey: RSVKRCYNKVEOOV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9319 nM (pChEMBL 5.03000020980835)
Descriptors: MW 470.32, ALogP 4.47, HBA 5, HBD 3, PSA 88.02, QED 0.52
Compound (SMILES): CCc1nnc(/N=c2\ssnc2Cl)s1
InChIKey: ZARWSRRTHPBBBP-YVMONPNESA-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 264.79, ALogP 2.5, HBA 7, HBD 0, PSA 51.03, QED 0.78
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCCC4)c3nc12
InChIKey: PMBBLHWSKNDLKJ-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 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 419.53, ALogP 3.61, HBA 6, HBD 2, PSA 92.25, QED 0.64
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccccc2O1)c1ccc(Cl)cc1
InChIKey: MDIQPZLKKBDQSO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.69, ALogP 3.76, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C1C=C(O)c2nc(O)ccc2C1=O
InChIKey: ZWAPXFSJEWYYJE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 80023 nM (pChEMBL 4.099999904632568)
Descriptors: MW 191.14, ALogP 0.45, HBA 5, HBD 2, PSA 87.49, QED 0.58
Compound (SMILES): CC(=NNC(=S)N1CCC1)c1ccccn1
InChIKey: XDHBUMNIQRLHGO-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 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 234.33, ALogP 1.39, HBA 3, HBD 1, PSA 40.52, QED 0.48
Compound (SMILES): Cn1nccc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-CQSZACIVSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(F)cc1
InChIKey: FDTNOJJVSFIKKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O
InChIKey: PZHFOEDZPJQKHM-HOOSLVGPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9530 nM (pChEMBL 5.020999908447266)
Descriptors: MW 564.64, ALogP 4.32, HBA 7, HBD 4, PSA 149.27, QED 0.33
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIKey: CGMJQQJSWIRRRL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 349.62, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: YISNSDXPXOUONZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.43, ALogP 2.64, HBA 7, HBD 0, PSA 86.8, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: IDMIXCUQJZWVQA-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 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 325.75, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: DGLPNOOSWZMZEH-QFIPXVFZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14994 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.51, ALogP 5.31, HBA 5, HBD 1, PSA 53.93, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: OSNAZRTWDFNNGW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  2340 nM (pChEMBL 5.63100004196167)
Descriptors: MW 412.43, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: ZDIYRLBWSWKICW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.84, ALogP 4.81, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: IKGAYAPGPXKDRD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.47, ALogP 3.91, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: CQCAFCHBUMFWEZ-PQCPUKMBSA-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 606.73, ALogP 6.04, HBA 5, HBD 2, PSA 75.19, QED 0.29
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: HGXHCZRJBQFWNK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 343.34, ALogP 1.98, HBA 5, HBD 3, PSA 119.75, QED 0.69
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: AQZBMQOHLMDUBR-FRVJPPRMSA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 16596 nM (pChEMBL 4.78000020980835)
Descriptors: MW 966.21, ALogP -0.89, HBA 22, HBD 6, PSA 334.08, QED 0.03
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: NXTYWYBBZCKFPD-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 6385 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.37, ALogP 2.12, HBA 6, HBD 2, PSA 69.87, QED 0.56
Compound (SMILES): CN(C)c1ccc(C=c2c3cc(O)ccc3n3c2cc(-c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: FCWQEEIPUGZKHR-UHFFFAOYSA-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  3757 nM (pChEMBL 5.425000190734863)
Descriptors: MW 394.5, ALogP 3.9, HBA 3, HBD 1, PSA 31.76, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2ccccc12
InChIKey: CYYVGYOQNIKMRG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: FXR
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 449.37, ALogP 4.95, HBA 3, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1
InChIKey: QEODNWRYWOSUMK-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.46, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc2c(s1)CCCC2
InChIKey: PODUXAQFLMUPKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 475.64, ALogP 3.5, HBA 6, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(F)c([N+](=O)[O-])c1)NC(=O)NCc1ccccc1
InChIKey: QOLRBCGERSCGQK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.31, ALogP 1.92, HBA 6, HBD 2, PSA 127.64, QED 0.45
Compound (SMILES): COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: IOTJXEMRQZVVKK-CIAFOILYSA-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.89, ALogP 3.63, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2=O
InChIKey: QEYOBHFSJDVVAX-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  6201 nM (pChEMBL 5.208000183105469)
Descriptors: MW 387.44, ALogP 2.29, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cc(N)c(Cl)cc1-2
InChIKey: ABNRDGNCDFAXHA-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  22070 nM (pChEMBL 4.656000137329102)
Descriptors: MW 244.68, ALogP 2.72, HBA 3, HBD 2, PSA 69.11, QED 0.6
Compound (SMILES): CCOC(=O)CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: XKPGTXPAAQXOAG-CSKARUKUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13876 nM (pChEMBL 4.860000133514404)
Descriptors: MW 358.35, ALogP 3.34, HBA 6, HBD 1, PSA 111.68, QED 0.34