lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: QVSBULPGLKHZHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 502.58, ALogP 2.01, HBA 9, HBD 1, PSA 93.34, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2s1
InChIKey: ZUORCZYEOXPHGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.58, ALogP 3.96, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cccc(Cl)c1Cl
InChIKey: ZAOYILIPHAHSJK-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C
InChIKey: CPYIIHGSBLUWEM-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 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2
InChIKey: IPWMNOSWXXOIJR-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  49687 nM (pChEMBL 4.303999900817871)
Descriptors: MW 390.34, ALogP 2.45, HBA 10, HBD 1, PSA 167.04, QED 0.29
Compound (SMILES): CN1C[C@H](C(=O)NC2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-PCAWATMZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): OC(COCc1ccccc1)Cn1cnc2ccccc21
InChIKey: KYZNTUNCLDSKEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.34, ALogP 2.61, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: OIAMQNHAOKMRJZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.4, ALogP 2.98, HBA 5, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: HEAWNHITCACTBT-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 318.79, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: YNDMAMUBWKKHPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.86, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1
InChIKey: VXVGFMUNENQGFW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 756.86, ALogP 1.54, HBA 9, HBD 4, PSA 186.92, QED 0.31
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIKey: HLYQIHXOSYSNMO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.91, ALogP 2.75, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: HLJVKFVYBQDSAX-ISVKHVEWSA-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 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 592.7, ALogP 5.65, HBA 5, HBD 2, PSA 75.19, QED 0.33
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2
InChIKey: CVNXCGJIBSEPDP-DFXHWTJYSA-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  16920 nM (pChEMBL 4.771999835968018)
Descriptors: MW 638.74, ALogP 2.7, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): CCOC(=O)c1sc(S)nc1C
InChIKey: OHKNSXMQSNDXAI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  49822 nM (pChEMBL 4.302999973297119)
Descriptors: MW 203.29, ALogP 1.92, HBA 5, HBD 1, PSA 39.19, QED 0.59
Compound (SMILES): CCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c(C)c1C(C)=O
InChIKey: ZGVWSVFTHXPBIK-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.37, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): COc1cc(N)c2ncccc2c1SC
InChIKey: REILYLRJGBQSOT-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 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 220.3, ALogP 2.55, HBA 4, HBD 1, PSA 48.14, QED 0.62
Compound (SMILES): CN(C)CC(O)c1ccc(C=Cc2ccc(Cl)cc2)cc1
InChIKey: KBGPTRHFMZERIT-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 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 301.82, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc4c(c3)CCCC4)c2=O)cc1
InChIKey: XFNRZTVDFYQYPZ-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.85, ALogP 4.57, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: CJKNQBNATQVWOJ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 12393 nM (pChEMBL 4.909999847412109)
Descriptors: MW 361.79, ALogP 1.3, HBA 4, HBD 4, PSA 126.21, QED 0.6
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc4c3CCCC4)c2=O)cc1
InChIKey: JWGSOGSDSRIDSJ-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.85, ALogP 4.57, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): COc1ccc(N=C2C(=S)N(c3ccc(OC)cc3)C(=NS(=O)(=O)c3ccccc3)N2c2ccccc2)cc1
InChIKey: PYNABEMCRVERKY-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 556.67, ALogP 5.83, HBA 6, HBD 0, PSA 83.8, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1
InChIKey: OHHANFDQXBLKIW-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 308.48, ALogP 2.86, HBA 4, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: KGRWKIHBWPXUHQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.41, ALogP 4.09, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CCC2=O)c(Cl)c1)c1ccccn1
InChIKey: DTEGRUAPSAGDIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 329.74, ALogP 2.64, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4cc(C)oc4C(F)(F)F)c2C3=O)cc1OC
InChIKey: NYKRTEXSTJEQLZ-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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 585.56, ALogP 5.6, HBA 7, HBD 1, PSA 111.91, QED 0.28
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIKey: QICPDIHHBVPZKN-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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.48, ALogP 2.34, HBA 7, HBD 2, PSA 119.65, QED 0.68
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](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1
InChIKey: MVOPGFFBYMKIJP-IETREUFLSA-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 = 7849 nM (pChEMBL 5.110000133514404)
Descriptors: MW 898.09, ALogP -1.91, HBA 22, HBD 6, PSA 305.43, QED 0.04
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MOYWWOZMMWATFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LBIFDVNEGZHVAM-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 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.41, ALogP 1.99, HBA 6, HBD 2, PSA 92.25, QED 0.71
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)C1CC=CC(OC(C)=O)C1C2=O
InChIKey: NPMJTXFWZBYDJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 328.32, ALogP 2.11, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: LPOWMGHPBUAXGD-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 484.67, ALogP 3.67, HBA 5, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GXXDIADJIXDQTB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67035 nM (pChEMBL 4.173999786376953)
Descriptors: MW 441.44, ALogP 2.3, HBA 8, HBD 0, PSA 122.3, QED 0.51
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)ccc1O
InChIKey: PXPZPGMYQSIVAG-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 359.34, ALogP 4.02, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1
InChIKey: LTYZBYSGJAJZMU-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.35, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): CN(C)C(=C(C#N)C#N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BQKIPQPZNMJYLX-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.25, ALogP 2.94, HBA 5, HBD 0, PSA 57.3, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCO3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: NDZDTDOQWRSSOX-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 386.52, ALogP 2.71, HBA 6, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CN(C)CCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIKey: ONCPXAIQMRPHQX-MPCXXSGUSA-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  5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 657.86, ALogP 4.93, HBA 6, HBD 2, PSA 111.12, QED 0.28
Compound (SMILES): CNc1cccnc1C=NNC(N)=S
InChIKey: PRSZSMVFSUELRT-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 3449 nM (pChEMBL 5.460000038146973)
Descriptors: MW 209.28, ALogP 0.29, HBA 4, HBD 3, PSA 75.33, QED 0.38
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: DDOZONCQZRKYCR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 2.12, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: YTDFSDPAYZLWFT-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 364.5, ALogP 4.74, HBA 6, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): COc1ccc(-n2sc3cc(F)ccc3c2=O)cc1
InChIKey: KXNYFAVLOBTYIB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.3, ALogP 3.2, HBA 4, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)SC/C=C/CSS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MMBKGPMCUOXQRM-ONEGZZNKSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 428.62, ALogP 4.4, HBA 6, HBD 0, PSA 68.28, QED 0.46
Compound (SMILES): CC(=NNC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1
InChIKey: ZGAVNXQAROBPJG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 359.54, ALogP 3.02, HBA 4, HBD 1, PSA 43.76, QED 0.39
Compound (SMILES): CCOC(=O)C(=O)Cc1cccnn1
InChIKey: GEMVXGZBNSVVGD-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 194.19, ALogP 0.15, HBA 5, HBD 0, PSA 69.15, QED 0.5
Compound (SMILES): CN(C)C(CN=C(S)Nc1ccccc1)c1cccnc1
InChIKey: FVVXMBTYFRNMAK-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 > 92407 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.43, ALogP 3.08, HBA 3, HBD 2, PSA 40.52, QED 0.51
Compound (SMILES): COc1cc(-c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: NRTOUGPMXLJETQ-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 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.31, ALogP 2.8, HBA 6, HBD 2, PSA 77.38, QED 0.88
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GMCJDXQKUIREGJ-UDWIEESQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 403.41, ALogP 5.18, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CCC(=O)N2C
InChIKey: LRDRLMCOSRRVKE-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.6
Compound (SMILES): C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
InChIKey: RYFFZJHGQCKWMV-YUNKPMOVSA-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 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.34, ALogP 2.93, HBA 7, HBD 3, PSA 113.29, QED 0.56
Compound (SMILES): C#CCOc1ccc(OC)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: VCVRPAWYFSEOOQ-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 = 17280 nM (pChEMBL 4.760000228881836)
Descriptors: MW 368.39, ALogP 2.36, HBA 6, HBD 4, PSA 116.28, QED 0.5
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(Cl)c2)c1Cl
InChIKey: YVCNRUUARUIANV-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 338.12, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C#N)cc4)CC3)ccc21
InChIKey: JZCBZZIWVBWSLX-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 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.5, ALogP 1.98, HBA 5, HBD 0, PSA 84.72, QED 0.77
Compound (SMILES): CCc1cc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)sc1C
InChIKey: PTGPLMZMHWFKRC-UHFFFAOYSA-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 = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.45, ALogP 3.41, HBA 5, HBD 0, PSA 58.97, QED 0.77
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(F)cc1F
InChIKey: MFALGLIDMOWGLN-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 385.37, ALogP 3.35, HBA 5, HBD 1, PSA 67.59, QED 0.75
Compound (SMILES): Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: LAEMLQRFDSUBJD-ZCYQVOJMSA-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 = 4604 nM (pChEMBL 5.340000152587891)
Descriptors: MW 482, ALogP 5.84, HBA 3, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: JSOQTMSSJJUDEG-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 337.47, ALogP 3.99, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: LTMIYMAXHPKSLK-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 484.27, ALogP 5.67, HBA 5, HBD 1, PSA 62.91, QED 0.52
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: XQILZURWAUDZSB-SDXDJHTJSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 459.53, ALogP 6.38, HBA 6, HBD 1, PSA 96.57, QED 0.24
Compound (SMILES): Cl.O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2c(O)ccc(O)c21
InChIKey: MLAZASGSBVENEK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.77, ALogP 0.54, HBA 7, HBD 3, PSA 101.31, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: PXCSFYDKFROWTD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.62, ALogP 2.99, HBA 5, HBD 3, PSA 107.61, QED 0.38
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nc[nH]n2)c1
InChIKey: JXBBZJQHFGRSCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 1.67, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O
InChIKey: PDPXPSFGKVOGSM-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 > 11957 nM (pChEMBL 4.921999931335449)
Descriptors: MW 425.44, ALogP 1.68, HBA 9, HBD 2, PSA 133.62, QED 0.45
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1
InChIKey: PQJGJICEZJKAOL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 3, HBA 3, HBD 2, PSA 74.85, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: MUZGWPOHOQOQKK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBRMKJXVRIZEJO-NTEUORMPSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.39, ALogP 1.54, HBA 8, HBD 0, PSA 140.14, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccccc3)cc2)cc1
InChIKey: WODRAXKKRMEMTC-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 422.55, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: NCWJNVZGQDGGJK-YDZHTSKRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)n2c(s/c(=C\c3ccco3)c2=O)=N1
InChIKey: FLGOPSPVCJCXOH-UYRXBGFRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.5, ALogP 3.37, HBA 7, HBD 1, PSA 89.74, QED 0.52
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: DEXGYQDWSASSFT-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.58, ALogP 5.95, HBA 5, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): Clc1ccc(C=Cc2ccccn2)c(Cl)c1
InChIKey: RKOSAWWBEHBDKH-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22950 nM (pChEMBL 4.639999866485596)
Descriptors: MW 250.13, ALogP 4.56, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): CCOc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: ODBFITQLIBHDCW-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 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.81, ALogP 4.39, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: NLRDEAZQGGDLPB-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 463.6, ALogP 3.47, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1
InChIKey: YPZIUMHQRYIPJJ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.47, ALogP 2.19, HBA 6, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HOLAEUJDCSCFDT-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 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 474.63, ALogP 4.28, HBA 7, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(I)c1
InChIKey: PHZMAJFIJFHPHX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.18, ALogP 3.66, HBA 3, HBD 0, PSA 22, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: NMXGSJBSRAABEA-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 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 527.69, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCOCC3)cc2)c1
InChIKey: IYMNTEAJVFVBIO-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 505.64, ALogP 5.97, HBA 7, HBD 0, PSA 49.39, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: WZBDINFXSFDSTL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.33, ALogP 5.8, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)(C)C)cc3)c2=O)cc1
InChIKey: ZBGYDEFUZMXMMM-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.86, ALogP 4.98, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): CC(C)CC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: GXPGVJNNZAKIEM-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 375.15, ALogP 5.29, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1
InChIKey: NGVXZLQVYUIVNK-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.5, ALogP 4.27, HBA 5, HBD 1, PSA 75.01, QED 0.76
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIKey: QPYAUURPGVXHFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 306.23, ALogP 1, HBA 7, HBD 0, PSA 126.9, QED 0.46
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: QVSBULPGLKHZHX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 502.58, ALogP 2.01, HBA 9, HBD 1, PSA 93.34, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2s1
InChIKey: ZUORCZYEOXPHGZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.58, ALogP 3.96, HBA 6, HBD 1, PSA 84.94, QED 0.6