lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1
InChIKey: CVTDUBFVBZUXST-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.45, ALogP 2.77, HBA 5, HBD 2, PSA 83.96, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIKey: VCCLNHIDFHMLFO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.88, ALogP 4.2, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: BNHOWVNWMKVGHF-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.45, ALogP 2.98, HBA 6, HBD 2, PSA 80.54, QED 0.31
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O
InChIKey: XCPCSWOWONNVAW-ASHZAFPQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 595.7, ALogP 4.25, HBA 7, HBD 4, PSA 141.7, QED 0.37
Compound (SMILES): O=C(COC(=O)c1cccc(O)c1)c1ccccc1
InChIKey: AREJMBNKFOTQJN-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 > 91091 nM (pChEMBL 4.040999889373779)
Descriptors: MW 256.26, ALogP 2.43, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)N1C2CCC1CC(O)(c1cccnc1)C2
InChIKey: IFCQGXWTEMMTRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 3.44, HBA 3, HBD 2, PSA 65.46, QED 0.88
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O
InChIKey: FZLNFADQNCOJHI-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.38, ALogP 3.22, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: JJMZLVASVSISLC-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) by HSQC NMR-based titration method
Measurement: Kd = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 264.28, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCCC3)C2=S)cc1
InChIKey: ULDPFQYFHJFBOQ-MYHQZBQWSA-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 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 726.07, ALogP 6.76, HBA 5, HBD 3, PSA 65.45, QED 0.13
Compound (SMILES): O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XDHMNYZEVIXYJT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.59, ALogP 3.26, HBA 7, HBD 0, PSA 70.39, QED 0.58
Compound (SMILES): COc1cc(NC(=O)COc2cccc(OC)c2)cc(OC)c1
InChIKey: PXXBLQJTYZEZCN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.34, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: GPDZDGRYESPHKI-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 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.47, ALogP 3.55, HBA 6, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): CCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: DZBUDZAYGDAWFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 4.68, HBA 5, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccncc1
InChIKey: UOGTXKFLPZVENC-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 236.27, ALogP 1.46, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CSCCC(NC(=O)COc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIKey: GHPBGDKQKVFAOU-UHFFFAOYSA-N
Target: 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 393.51, ALogP 1.03, HBA 5, HBD 2, PSA 101.73, QED 0.65
Compound (SMILES): CCCOc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C
InChIKey: JPPDBKJGGYNQEW-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 339.48, ALogP 3.63, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CS(=O)(=O)c1nc([N+](=O)[O-])nn1CCCc1ccccc1
InChIKey: MOIKHYXSJHNKQJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7704 nM (pChEMBL 5.110000133514404)
Descriptors: MW 310.33, ALogP 1.22, HBA 7, HBD 0, PSA 107.99, QED 0.59
Compound (SMILES): CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1
InChIKey: ANJKHGQGRYJRCY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.39, ALogP 3.1, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): C1CCN(c2nc3nonc3nc2N2CCCC2)C1
InChIKey: ALTGVGMNSKQVFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.3, ALogP 1.21, HBA 7, HBD 0, PSA 71.18, QED 0.8
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: BJFIEAFOWCHXDN-FKHFSBQXSA-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 954.16, ALogP -2.56, HBA 23, HBD 7, PSA 354.31, QED 0.03
Compound (SMILES): CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1
InChIKey: PZWMTOWLOGJACX-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.41, ALogP 2.24, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIKey: CIDGSYOLFSUAOX-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 327.24, ALogP 4.38, HBA 4, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccco1
InChIKey: GWZXJYKYGBWOPM-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 > 92384 nM (pChEMBL 4.033999919891357)
Descriptors: MW 326.32, ALogP 3.33, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C(O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIKey: WVLWUNGHQAYWMA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.39, ALogP 4.26, HBA 6, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: SCHLECICGZAQHZ-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.86, ALogP 4.76, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-n2cnnn2)c1
InChIKey: ZVVLUHMHVOFTNR-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  5970 nM (pChEMBL 5.223999977111816)
Descriptors: MW 333.27, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1O[C@@H]2C=C[C@H]1C2
InChIKey: BQCCRLZFPAUVAT-WCQYABFASA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.4, ALogP 2.39, HBA 8, HBD 1, PSA 161.99, QED 0.4
Compound (SMILES): COC1=C(Br)C(=O)c2nc(C)ccc2C1=O
InChIKey: XEGBXQGPUKNRNM-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 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 282.09, ALogP 2.02, HBA 4, HBD 0, PSA 56.26, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: OBDWBAUKBRIENL-UHFFFAOYSA-N
Target: 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 543.69, ALogP 4.61, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc(OC)c1
InChIKey: LFNLHHDSPPMHLQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.4, ALogP 3.13, HBA 5, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): CCOc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O
InChIKey: FEWXEWOYMXPDTN-UVTDQMKNSA-N
Target: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.38, ALogP 2.36, HBA 7, HBD 0, PSA 69.63, QED 0.57
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O.O
InChIKey: UGZLJOKGLBVBHF-IKGPWECESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  5590 nM (pChEMBL 5.252999782562256)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)c1
InChIKey: XEQOKLYLCIZARJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  23500 nM (pChEMBL 4.629000186920166)
Descriptors: MW 425.47, ALogP 2.58, HBA 5, HBD 4, PSA 124.6, QED 0.47
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O
InChIKey: QILUDTBVFILERX-DSNGTPCMSA-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  13200 nM (pChEMBL 4.879000186920166)
Descriptors: MW 624.56, ALogP 5.29, HBA 6, HBD 2, PSA 99.18, QED 0.34
Compound (SMILES): CCC(C)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: PKBMSDDZEBWROC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.4, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1
InChIKey: RZSOMCPKYPAVJV-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 554.69, ALogP 3.26, HBA 5, HBD 0, PSA 81.24, QED 0.57
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: GYEJYLAGVWRSIM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 245.24, ALogP 1.52, HBA 6, HBD 2, PSA 120.96, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: ZGGJUOVYQBZEIE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 4.39, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): CCC(C)[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1.Cl
InChIKey: AUNYRYIGUOLEKM-KVXIHABQSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.54, ALogP 2.02, HBA 6, HBD 3, PSA 104.86, QED 0.55
Compound (SMILES): O=C(NCCCc1ccccc1)c1c(O)nc2sccn2c1=O
InChIKey: POFLFRFRZIPPPG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 329.38, ALogP 1.82, HBA 6, HBD 2, PSA 83.7, QED 0.7
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(CC)CC2)cc1
InChIKey: FTMIYUJJVRTGAK-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 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 542.7, ALogP 3.61, HBA 7, HBD 1, PSA 99.26, QED 0.46
Compound (SMILES): OCc1ccccc1/N=c1\ssnc1Cl
InChIKey: CEBUEZODNIPSKX-LUAWRHEFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.75, ALogP 2.58, HBA 5, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCCCn2ccnc2)cc1OC
InChIKey: QIQCCDDCTIXATK-NBVRZTHBSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.53, ALogP 2.94, HBA 7, HBD 2, PSA 94.48, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)C=CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ONVBDYWGWKUWMH-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 336.43, ALogP 3.02, HBA 4, HBD 0, PSA 68.28, QED 0.86
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: ZRYTVCOCYWEADB-UHFFFAOYSA-N
Target: 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 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: YRNLKKLRXPLCHQ-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  9590 nM (pChEMBL 5.01800012588501)
Descriptors: MW 482.52, ALogP 3.18, HBA 6, HBD 2, PSA 138.72, QED 0.35
Compound (SMILES): CCOc1ccccc1C(O)C1=CC(=O)c2ccccc2C1=O
InChIKey: ADSZMMXDLQQAOC-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  77680 nM (pChEMBL 4.110000133514404)
Descriptors: MW 308.33, ALogP 3.12, HBA 4, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): COc1ccccc1C(NC(C)=O)c1c(O)ccc2ccc(O)cc12
InChIKey: XPAPMGLCUGKXJM-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 = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 337.38, ALogP 3.49, HBA 4, HBD 3, PSA 78.79, QED 0.68
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: FTYRPHUIBDQVCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 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 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 314.39, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=c1c2ccccc2sn1-c1ncc([N+](=O)[O-])s1
InChIKey: QZZSHTYRXGWRRI-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 2.42, HBA 7, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N(C)c2cc(Cl)ccc2C(=O)O)cc1
InChIKey: YQPCAUAQFCQVSU-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 319.74, ALogP 3.32, HBA 3, HBD 1, PSA 66.84, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ICBJLKWXHKHTJB-ZEQRLZLVSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.86, ALogP 6.84, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(OC)cc1
InChIKey: KCWVFXCNSFKKSH-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 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1
InChIKey: HFMKVHTVYFHBEU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 18560 nM (pChEMBL 4.730999946594238)
Descriptors: MW 408.57, ALogP 4.29, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): CC(C)CC(=O)Nc1nnc2n1CCS2
InChIKey: ONMIHAIKNBLEMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 after 60 mins by LC-MS analysis
Measurement: IC50 = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 226.3, ALogP 1.37, HBA 5, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccccc1
InChIKey: RUHZAUJBNBBULR-UHFFFAOYSA-N
Target: 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 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 299.35, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccsc2)CC1
InChIKey: MRYKTNIPACAHFU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.37, ALogP 1.59, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: RTCPKJKONPARHX-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 = 20718.67 nM (pChEMBL 4.679999828338623)
Descriptors: MW 319.74, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Cc1cc(NCC(=O)c2ccc(O)c(O)c2)[nH]n1
InChIKey: LHXYNDSGEDISEA-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 247.25, ALogP 1.42, HBA 5, HBD 4, PSA 98.24, QED 0.48
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccccc1
InChIKey: KEJVNASKYBEZQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.34, ALogP 3.33, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): C=Cc1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: NIFLUUBQJCFNNC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.43, ALogP 4.8, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): CCOC(=O)c1nc2cc3n(c(C)c-2c1C)C(C)C(CC)=C3C.Cl
InChIKey: IYCIBHRTKNWRHW-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), 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 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 312.41, ALogP 4.54, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1
InChIKey: DZSWXSBAQJXPMI-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4489 nM (pChEMBL 5.3480000495910645)
Descriptors: MW 416.42, ALogP 1.68, HBA 8, HBD 1, PSA 140.33, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2nc[nH]n2)cc1
InChIKey: QGPWPOUIVQUYRG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 218.22, ALogP 1.07, HBA 4, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1
InChIKey: YDJQVDAHGUKRIJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 385.54, ALogP 5.82, HBA 4, HBD 0, PSA 29.02, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(C)on2)c(OC)cc1Cl
InChIKey: IIGKLYKPAAPKFK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 = 6978 nM (pChEMBL 5.159999847412109)
Descriptors: MW 296.71, ALogP 2.91, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2cccc(C(F)(F)F)c2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: UGUDEWPZYCYMHO-QZXNFUCGSA-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  9160 nM (pChEMBL 5.038000106811523)
Descriptors: MW 694.8, ALogP 5.95, HBA 5, HBD 2, PSA 103.97, QED 0.29
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cc2c(s1)CCCC2
InChIKey: YSWPLEPAAGQXAS-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 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.97, ALogP 3.55, HBA 5, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1
InChIKey: WJZZDFIJBSDWAA-HTAXBBIHSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.44, ALogP 2.38, HBA 6, HBD 0, PSA 76, QED 0.51
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2=O)cc1
InChIKey: GOARAQLEDKRNQJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.75, ALogP 5.72, HBA 5, HBD 0, PSA 53.35, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)Nc1ccccc1)C1=C(N2CCCC2)COC1=O
InChIKey: WHFJJMDHCOIBLS-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54695 nM (pChEMBL 4.26200008392334)
Descriptors: MW 351.38, ALogP 0.37, HBA 6, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): CCC(c1ccccc1)C(CC)c1cc(O)c(O)c(O)c1
InChIKey: ISDIKFNVTHSTFC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39400 nM (pChEMBL 4.40500020980835)
Descriptors: MW 286.37, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(SCC(=O)OC)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIKey: SIJWVVRIHUBHTJ-FXBPSFAMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.48, ALogP 3.48, HBA 9, HBD 1, PSA 118.21, QED 0.52
Compound (SMILES): CC1CCN(C(=O)c2ncn(C)c2C(=O)N2CCC(C)CC2)CC1
InChIKey: LKVINYXFSTWQDI-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 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.45, ALogP 2.16, HBA 4, HBD 0, PSA 58.44, QED 0.83
Compound (SMILES): CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: HHLAJTWCKSBJFA-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 296.33, ALogP 2.49, HBA 7, HBD 0, PSA 88.17, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KHBHPXDAFYEHON-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of 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 557.88, ALogP 3.39, HBA 7, HBD 1, PSA 74.88, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Cc1ccccc1
InChIKey: CJFQNIYVIFWKDV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 541.72, ALogP 5.47, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CC(=NNC(=S)SCc1ccccc1)c1ccccn1
InChIKey: GAPPGYVPJUGIHP-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 301.44, ALogP 3.61, HBA 4, HBD 1, PSA 37.28, QED 0.53
Compound (SMILES): C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)C3CCS(=O)(=O)C3)cc2C1=O
InChIKey: AOBHWOPMIYKNDV-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54689 nM (pChEMBL 4.26200008392334)
Descriptors: MW 434.47, ALogP 0.66, HBA 7, HBD 0, PSA 118.13, QED 0.35
Compound (SMILES): Cc1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: ZDRPSZQLMODADQ-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 17640 nM (pChEMBL 4.75)
Descriptors: MW 316.43, ALogP 2.84, HBA 2, HBD 0, PSA 11.53, QED 0.52
Compound (SMILES): O=C(C1CCCCN1Cc1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FZECPIBQWJVZLT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 458.56, ALogP 4.45, HBA 5, HBD 0, PSA 69.93, QED 0.42
Compound (SMILES): Cn1c2ccccc2c(=O)n1-c1ccccc1
InChIKey: KTQUQXNSBOKXEV-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 224.26, ALogP 2.33, HBA 3, HBD 0, PSA 26.93, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccs2)cc1
InChIKey: HEDRUNDAXJRNDL-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 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 387.55, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCCC2)cc1
InChIKey: HADBTEMVDIMDLW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 11715 nM (pChEMBL 4.929999828338623)
Descriptors: MW 511.62, ALogP 4.51, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1I
InChIKey: PYEITMNPLXAWOC-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 410.24, ALogP 3.31, HBA 4, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: CDHPSILWDNGKAB-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 = 7291.33 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.41, ALogP 2.77, HBA 5, HBD 1, PSA 54.34, QED 0.8
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O
InChIKey: HAODYRSOCXZKBJ-UHFFFAOYSA-N
Target: 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 508.6, ALogP 2.07, HBA 14, HBD 0, PSA 122.27, QED 0.34
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NSCWBNLUISHXOT-UHFFFAOYSA-N
Target: 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 410.9, ALogP 2.73, HBA 6, HBD 0, PSA 68.61, QED 0.67