lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: NKGVKGWKHQVCEW-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 398.94, ALogP 5.4, HBA 6, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIKey: XJHLYJDEPGQGSO-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 286.29, ALogP 3.13, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: SCAUOYDVVUBTHZ-RNDKRWLGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 11191 nM (pChEMBL 4.949999809265137)
Descriptors: MW 626.73, ALogP 6.61, HBA 6, HBD 3, PSA 103.37, QED 0.18
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Nc1ccc(F)cc1
InChIKey: PXKICFUMIGMMQI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.31, ALogP 2.69, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCN(CC)CC(O)c1ccc2ccc3ccc(O)cc3c2c1
InChIKey: IJBPZONJMXCXSW-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  23250 nM (pChEMBL 4.633999824523926)
Descriptors: MW 309.41, ALogP 4.07, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(O)nc2c1
InChIKey: RYLNXJZUSRVOSJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455.54, ALogP 2.71, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(S)=Nc2ccccc2)CC1
InChIKey: IJBXEPHRUZKQFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.34, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)cc1C
InChIKey: AFEKICQSZHIMRP-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  4480 nM (pChEMBL 5.348999977111816)
Descriptors: MW 374.49, ALogP 4.41, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COC12CCC3(CC1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIKey: CZULHKGIAJASAA-WJVLGYIRSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 643.77, ALogP 1.98, HBA 10, HBD 5, PSA 158.38, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: QWZKYHSCBNSESR-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 333.39, ALogP 0.55, HBA 5, HBD 1, PSA 71.11, QED 0.85
Compound (SMILES): CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: MSUWCHNLYNBJHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.36, ALogP 2.49, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): COc1cc(N(C)C)ccc1C=c1c2ccccc2n2c1cc(-c1ccccc1)[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIKey: OTUQBJVZQSQBAC-UHFFFAOYSA-M
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  3202 nM (pChEMBL 5.494999885559082)
Descriptors: MW 408.53, ALogP 4.21, HBA 3, HBD 0, PSA 20.76, QED 0.42
Compound (SMILES): COc1cc(C(=S)NCc2ccc(C)cc2C)ccc1O
InChIKey: YKAHRZBKDJJJCD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 301.41, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): CNC(=S)NN=C(C)c1ccc(OC)cc1O
InChIKey: FPZBHJNCBMQKKI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 253.33, ALogP 1.22, HBA 4, HBD 3, PSA 65.88, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1OC
InChIKey: BGWIYNOSFPSWQD-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 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 391.45, ALogP 3.57, HBA 6, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: RASDYYMGRVXASJ-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.73, ALogP 4.63, HBA 5, HBD 0, PSA 65.14, QED 0.48
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: YHURSMCKRAMYSD-UHFFFAOYSA-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  11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 369.38, ALogP 2.1, HBA 6, HBD 0, PSA 92.99, QED 0.46
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GESGZCWZXRTSCL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.98, ALogP 2.63, HBA 7, HBD 1, PSA 74.88, QED 0.41
Compound (SMILES): COC(=O)CN1C(C)=Nc2ccc(C)cc2C1c1ccccc1
InChIKey: VWBYNUFXYIBZNI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 308.38, ALogP 3.62, HBA 4, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(Cl)cc1
InChIKey: CQRNGLUAFREIDQ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.14, ALogP 3.94, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YSRCAUJGAQEAHE-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 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.33, ALogP 2.45, HBA 7, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)C(=C(C#N)C#N)CCN2
InChIKey: FZPBQKLWMYXOJW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  20100 nM (pChEMBL 4.697000026702881)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 59.61, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccccn1
InChIKey: BXCSFHHEMVAIFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  60.32 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.79, ALogP 3.79, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C(F)(F)F)c1
InChIKey: PLECZAQOIHPFBA-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 434.42, ALogP 5.43, HBA 6, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1
InChIKey: CXPFAJAHRRKOTD-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.3, ALogP 1.63, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIKey: LGCWJBIGWQYBJP-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 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.74, ALogP 4.36, HBA 4, HBD 2, PSA 92.47, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIKey: UMPSIUDPKJJLSG-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 = 11688 nM (pChEMBL 4.929999828338623)
Descriptors: MW 398.42, ALogP 1.53, HBA 8, HBD 1, PSA 132.68, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DMBGIPDVVBOFHW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.5, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Cc1ccccc1
InChIKey: ZBVNFWABNSELRO-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 482.56, ALogP 2.94, HBA 6, HBD 2, PSA 121.65, QED 0.32
Compound (SMILES): O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: RCEAYWZNKJLFAM-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)cc1
InChIKey: XSFYHYXWVRGDRR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.58, ALogP 2.65, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(=O)N(C(C)C)c2ccccc21
InChIKey: OUAHQRHHSGYRGL-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 246.31, ALogP 2.18, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(N(C)C)cc3)c2=O)cc1
InChIKey: ZKHPWXJFZAWDGA-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 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 454.57, ALogP 4.92, HBA 5, HBD 2, PSA 64.01, QED 0.4
Compound (SMILES): CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: NQJMZEWMMFXLPD-VGSWGCGISA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4883 nM (pChEMBL 5.310999870300293)
Descriptors: MW 482.43, ALogP 6.01, HBA 3, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21
InChIKey: FVRUTMHAPAOYCV-QNGOZBTKSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3908 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.47, ALogP 4.19, HBA 3, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ncccc1OCCOc1ccc(Cl)cc1Cl
InChIKey: ISKSAGKSHGHMMJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 329.14, ALogP 3.75, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCCCCCN1C(=O)C=CC1=O
InChIKey: VBRQKZUHWJXGLS-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 = 16299 nM (pChEMBL 4.789999961853027)
Descriptors: MW 332.4, ALogP 1.96, HBA 4, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIKey: CDVUKEJIJJNWBB-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.96, ALogP 5.26, HBA 2, HBD 1, PSA 39.34, QED 0.61
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1
InChIKey: HJLIQEBRJUVETG-MYHQZBQWSA-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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  30500 nM (pChEMBL 4.515999794006348)
Descriptors: MW 720.02, ALogP 6.03, HBA 5, HBD 3, PSA 65.45, QED 0.14
Compound (SMILES): Cc1ccc2c(Cl)c(Cc3ccccc3)c(S)nc2n1
InChIKey: KRGULNTWJREXFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.81, ALogP 4.47, HBA 3, HBD 1, PSA 25.78, QED 0.71
Compound (SMILES): O=C(CSc1ccccc1C(=O)O)NC1CCCCCC1
InChIKey: LRJYRHQWRBTLFJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 307.42, ALogP 3.32, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC[C@@](C)(C(=O)Nc1ccc(Br)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: LANIOLKWADAENN-QFIPXVFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 456.34, ALogP 4.89, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CN(c1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1
InChIKey: GMGYDFBSVHKIFV-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 19854 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.44, ALogP 1.8, HBA 6, HBD 0, PSA 63.16, QED 0.84
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AJDQGSOMSDFVHZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 458.57, ALogP 2.29, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2nnc(O)c3ccccc23)cc1
InChIKey: YWBSTPHKOJMFNZ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.35, ALogP 2.32, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: KDVUKPVQKAFBHT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.76, ALogP 4.6, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O
InChIKey: KTUSIHJVCYMLRJ-BOPFTXTBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 450.56, ALogP 3.19, HBA 7, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(-c3ccco3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: FUAOOJQHTLKDCP-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 374.4, ALogP 4.6, HBA 6, HBD 0, PSA 66.49, QED 0.51
Compound (SMILES): Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12
InChIKey: JTIDGCJITBMBGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): CC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1
InChIKey: OHUPQINJOLRADC-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 = 3948 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.48, ALogP 2.57, HBA 6, HBD 1, PSA 79.19, QED 0.4
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1cccc(Br)c1
InChIKey: IIRJQWDJKLERDY-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 = 82610 nM (pChEMBL 4.079999923706055)
Descriptors: MW 382.3, ALogP 5.09, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cccc1[N+](=O)[O-]
InChIKey: ONQOFEGNMWBKKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 407.45, ALogP 4.49, HBA 8, HBD 0, PSA 99.88, QED 0.25
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C)c3C)c2=O)cc1
InChIKey: IHFUHMAWNKDQGP-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: JMLCXIRWSRSKAW-VWLOTQADSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 644.78, ALogP -1.13, HBA 16, HBD 3, PSA 197.16, QED 0.12
Compound (SMILES): CCOc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OCC
InChIKey: QGRXOHRCNSDPFV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.48, ALogP 3.42, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(S)=Nc3cccc(C)c3)CC2)cc1
InChIKey: RPGNMPBHRUWDCE-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.52, ALogP 3.82, HBA 3, HBD 2, PSA 53.93, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIKey: BYHWIYOLXJWXEE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.4, ALogP 2.29, HBA 9, HBD 1, PSA 139.58, QED 0.49
Compound (SMILES): COc1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3O)n[nH]c2C)cc1
InChIKey: NIPGIHSVDXHMBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 409.49, ALogP 3.48, HBA 6, HBD 2, PSA 79.84, QED 0.62
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccccc1
InChIKey: SVRPCKORFHWVIP-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CWOXFLIEIKARDT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.45, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: PTZLIJWALDKNDK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.52, ALogP 2.97, HBA 6, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): Cc1c(Cl)cccc1-n1sc2cc([N+](=O)[O-])cc(OCC(F)(F)F)c2c1=O
InChIKey: DXDXEHZMRORZAQ-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 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.78, ALogP 4.86, HBA 6, HBD 0, PSA 74.37, QED 0.45
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)[C@@H](C)c3ccccc3)cc2)cc1
InChIKey: CKEGVSPTCSUSKI-NRFANRHFSA-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 479.65, ALogP 4.15, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MHPNPLGXASZSRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.4, ALogP 1.99, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)c(C)o1
InChIKey: NFJVAOPWLITBOJ-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 = 14171 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.64, ALogP 4.41, HBA 5, HBD 1, PSA 61.61, QED 0.6
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: PDDGMYIRJNWYMO-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.04, HBA 5, HBD 0, PSA 71.97, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BFWSMMGGCFSUAA-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.58, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): ON=C1c2ccccc2-c2ccc(O)cc21
InChIKey: UQUMVFGOCCTDTB-UHFFFAOYSA-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 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 211.22, ALogP 2.6, HBA 3, HBD 2, PSA 52.82, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1
InChIKey: MADPUBMBWHJZCY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 4.07, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C
InChIKey: UVZFUWVYPXPUBZ-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92390 nM (pChEMBL 4.033999919891357)
Descriptors: MW 427.55, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccccc2)cc1
InChIKey: OMMXHDPRLSOCNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 392.51, ALogP 6.58, HBA 2, HBD 2, PSA 57.36, QED 0.36
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1nonc1C
InChIKey: WOJNQZBIECKFMP-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.35, ALogP 2.31, HBA 8, HBD 2, PSA 128.57, QED 0.63
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(COC(C)=O)C1C(O)C3(O)OC2
InChIKey: JMCGQPHJXFUMBU-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  22146 nM (pChEMBL 4.65500020980835)
Descriptors: MW 406.48, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.46
Compound (SMILES): Cc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIKey: MLFAKULROPPGOA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 333.41, ALogP 2.39, HBA 6, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PMBLGXCUIPSJDG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)c1C
InChIKey: UVAFHMYGZBIABL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 443.57, ALogP 2.29, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: SQIATBGLCFPZAX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.49, ALogP 4.65, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: IFOWEZCGRQUKHO-UHFFFAOYSA-M
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  8420 nM (pChEMBL 5.074999809265137)
Descriptors: MW 374.46, ALogP 2.71, HBA 4, HBD 0, PSA 37.83, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2C(=O)NCC(c2ccccc2)N(C)C)cc1Cl
InChIKey: PWSLNADMFIPTSL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 481.98, ALogP 4.4, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C=CC2=O)c1
InChIKey: PECLZIRCLUPWGS-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 201.22, ALogP 1.73, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CSc1ccc(OCC(=O)O)cc1C
InChIKey: DJAIXSIYKNHEBU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.27, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2Nc2ccccc21
InChIKey: KVVFXAAMMFTLGN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 3, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(C=Cc1ccccc1)CC(c1ccccc1)N1CCOCC1
InChIKey: YFPFQFKTAUHLTR-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 321.42, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2cccnc12
InChIKey: BXFHQJWESXVZLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
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: RORA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.36, ALogP 4.35, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)no1
InChIKey: QNPTYZIGUOYAGH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay A: DHODH enzyme assays were performed with 6 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 1 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 100 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl). A stock solution of 20 mM DCIP was prepared in enzyme buffer and filtered through Whatman paper just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 3 min for an hour.
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.38, ALogP 3.51, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): Cc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1[N+](=O)[O-]
InChIKey: XKPSPSYYHAENDZ-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 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 343.34, ALogP 2.56, HBA 6, HBD 4, PSA 140.96, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: BNKRAYDPUDOBAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 492.61, ALogP 5.47, HBA 7, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2oc1=O
InChIKey: UQNZJQUFLKWHHH-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.31, ALogP 2.34, HBA 5, HBD 1, PSA 84.56, QED 0.46