lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C(=O)c1ccccc1)C(NC(C)(C)C)c1ccccc1
InChIKey: UNCAQULQGYCEFW-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2012 nM (pChEMBL 5.696000099182129)
Descriptors: MW 293.41, ALogP 4.55, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: XTTQSPNRQPCSRX-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 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc(NCC3CCCO3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIKey: OFCXDXRRFOYHER-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 448.32, ALogP 1.84, HBA 8, HBD 1, PSA 83.08, QED 0.64
Compound (SMILES): CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C
InChIKey: NCMIPRCQUMYAEC-UHFFFAOYSA-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  10.53 nM (pChEMBL 7.978000164031982)
Descriptors: MW 398.55, ALogP 2.8, HBA 5, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): CCc1nnc(SCC(=O)c2ccc(O)c(O)c2)[nH]1
InChIKey: KBWTYCORKFRCIH-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 279.32, ALogP 1.75, HBA 6, HBD 3, PSA 99.1, QED 0.44
Compound (SMILES): COc1ccc(Oc2c(N3CCCCC3)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: WYJQRSZENMPIKY-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.53, ALogP 5.15, HBA 6, HBD 0, PSA 56.59, QED 0.55
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C(=O)C2=O)C1=O
InChIKey: KNHRLMCRTBIIDK-SPWOZAQASA-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  4461 nM (pChEMBL 5.35099983215332)
Descriptors: MW 749.95, ALogP 4.3, HBA 7, HBD 3, PSA 133.73, QED 0.18
Compound (SMILES): CN1C(=O)CC(NNC(=O)c2ccc(Cl)cc2)C1=O
InChIKey: KSMUNFSMIRURSB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.7, ALogP 0.33, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12
InChIKey: NYLLADZYPUKUTH-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  3380 nM (pChEMBL 5.4710001945495605)
Descriptors: MW 414.37, ALogP 4.53, HBA 6, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: KNXUITXVJSMCSR-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 376.51, ALogP 1.85, HBA 4, HBD 2, PSA 78.67, QED 0.8
Compound (SMILES): CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: CLEHTBAEAUWHEW-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 380.54, ALogP 3.2, HBA 4, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: NVMJQWPYYBMWQD-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 429.31, ALogP 4.41, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccccc2)CC1
InChIKey: MFHVKGNIKPJTHV-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.44, ALogP 2.74, HBA 7, HBD 1, PSA 74.88, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1cccs1
InChIKey: DBYBNYBVCSYDQX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.86, ALogP 5.05, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(Cl)cc1
InChIKey: WGQZMIDXIJRQIG-CAOOACKPSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.82, ALogP 1.74, HBA 6, HBD 2, PSA 80.54, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc32)cc1
InChIKey: DEAXIUJAMXNTPD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1cocn1
InChIKey: MOERNBJDRZENTR-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 266.64, ALogP 2.28, HBA 4, HBD 2, PSA 92.43, QED 0.89
Compound (SMILES): Cc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: NRYSQFHPXLNFCA-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 329.35, ALogP 1.86, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)nc1
InChIKey: WXIVCGHIIZZHNO-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 323.35, ALogP 2.26, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCOC(=O)Cn1sc2ccccc2c1=O
InChIKey: NYZUAPTYXJFGCP-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 = 12529 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.28, ALogP 1.63, HBA 5, HBD 0, PSA 48.3, QED 0.76
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Br)cc1
InChIKey: CKRADAOJYXHLJA-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 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)c3ccc(O)c(O)c3)nnc2-c2ccc(OC)cc2)cc1
InChIKey: OSHRCCOKUWRQRC-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 477.54, ALogP 4.73, HBA 9, HBD 2, PSA 106.7, QED 0.2
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccc3cc(O)ccc3c2)c2ccccc21
InChIKey: GYMOHBXQIFHGKE-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 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 352.39, ALogP 5.01, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)s1
InChIKey: BKMXHRJXCXNEQV-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 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.53, ALogP 5.11, HBA 4, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1
InChIKey: DRYVHAAAZGETQE-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 314.37, ALogP 2.71, HBA 5, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): O=C(NC(=O)c1ccccc1F)OCc1ccc(Cl)cc1Cl
InChIKey: BOVHEHORTGZFRG-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.15, ALogP 4.2, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: GWCAQZNWHULOSU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 521.73, ALogP 5, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): CCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: HMSDKLLDNKNQDC-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  4940 nM (pChEMBL 5.306000232696533)
Descriptors: MW 431.54, ALogP 1.94, HBA 8, HBD 0, PSA 98.05, QED 0.43
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2C)c2ccccc21
InChIKey: UYMOUPZBLAIDHR-UZYVYHOESA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 307.4, ALogP 3.96, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): Cc1nc2[nH]c(-c3cccs3)nc2cc1Br
InChIKey: LPFGZNSJMDJLDD-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.18, ALogP 3.76, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C1NC2c3c(I)sc(I)c3C(=O)C2O1
InChIKey: UWDMOILRXVLKCY-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 446.99, ALogP 2.3, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): C[N+](C)(C)CCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.[I-]
InChIKey: ZFGVNXOUCPRAAS-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 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 376.52, ALogP 3.36, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CNC(=O)c1sc(-c2cccnc2)nc1C
InChIKey: XSHFSTAYFXIXDX-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 233.3, ALogP 1.87, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): O=C1CCC/C1=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1
InChIKey: LZYNJZUILTYHRZ-TUOAQGNBSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.43, ALogP 2.03, HBA 5, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(O)n1
InChIKey: BINOPUZLACGHEG-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 > 54686 nM (pChEMBL 4.26200008392334)
Descriptors: MW 336.33, ALogP 1.83, HBA 8, HBD 2, PSA 127.48, QED 0.35
Compound (SMILES): CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: MFRQPZWPZFPOGU-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 351.32, ALogP 3.52, HBA 7, HBD 0, PSA 114.77, QED 0.39
Compound (SMILES): O=C(C=Cc1ccco1)c1ccc2ccccc2c1
InChIKey: MKNALJOPBHUVBL-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 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 248.28, ALogP 4.33, HBA 2, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1
InChIKey: QPVBICTXOSNCNX-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 349.46, ALogP 5.24, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: CEGRWSXQLTVGKZ-UHFFFAOYSA-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  22.79 nM (pChEMBL 7.642000198364258)
Descriptors: MW 297.36, ALogP 2.13, HBA 5, HBD 0, PSA 37.83, QED 0.87
Compound (SMILES): CSc1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: LDFPXLXFQZBETF-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 382.49, ALogP 4.06, HBA 5, HBD 1, PSA 60.33, QED 0.49
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)Nc2ccc(Br)cc2)CCCCC1
InChIKey: DUDMBDIWEXXQRP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 482.38, ALogP 5.42, HBA 4, HBD 1, PSA 75.44, QED 0.51
Compound (SMILES): Cc1n[nH]c(C(F)(F)F)c1N=NN1CCOCC1
InChIKey: ZCMKKFLZOGVHPV-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 15533 nM (pChEMBL 4.809999942779541)
Descriptors: MW 263.22, ALogP 2.07, HBA 4, HBD 1, PSA 65.87, QED 0.83
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: CWVMKRHTHOIOFB-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 317.77, ALogP 4.41, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21
InChIKey: PNCKVMGGVODNEF-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 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 311.77, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(Cl)cc(Cl)c3)c2=O)cc1
InChIKey: NPYXJWRJHFFVSN-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.65, ALogP 4.99, HBA 5, HBD 0, PSA 53.35, QED 0.62
Compound (SMILES): O=C1C(=Cc2cccc(O)c2O)SC(=S)N1CCCN1CCOCC1
InChIKey: YIFYXILBDUTHAX-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 380.49, ALogP 2.02, HBA 7, HBD 2, PSA 73.24, QED 0.46
Compound (SMILES): COC1CCC(OC2CC(C3(C)CCC4(CC(O)C(C)C(C(C)/C=C(\C)C(=O)C(C)CC(C)C(=O)O)O4)O3)OC3(OC(C4OC(O)(CO)C(C)CC4C)CC3C)C2C)OC1C
InChIKey: FELYAZAWTURXNF-JJIBRWJFSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 867.13, ALogP 6.15, HBA 13, HBD 4, PSA 188.9, QED 0.15
Compound (SMILES): Nc1cc2c(cc1Br)nc(O)c1ccccc12
InChIKey: JUWATXLBBNLMDU-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.13, ALogP 3.44, HBA 3, HBD 2, PSA 59.14, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIKey: YWRHDLSIYPMYPC-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  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 418.76, ALogP 3.51, HBA 6, HBD 2, PSA 106.39, QED 0.4
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2)c1
InChIKey: NDPPXJUZHWYMHC-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 372.41, ALogP 0.56, HBA 8, HBD 3, PSA 143.02, QED 0.38
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1nc4ccc(S(C)(=O)=O)cc4s1)(C3)C2
InChIKey: VAUYJTGYPGRBBS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.58, ALogP 3.11, HBA 6, HBD 2, PSA 105.23, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PIHCOUNEIQIOLH-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.88, ALogP 3.14, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: DCRFDHQSWQJQBT-BWAHOGKJSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.53, ALogP 3.98, HBA 6, HBD 1, PSA 105.14, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1
InChIKey: QSCPGBISISMWAN-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 367.49, ALogP 5.93, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1
InChIKey: AGOUWTBVEAKQIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.07, ALogP 4.92, HBA 3, HBD 0, PSA 31.35, QED 0.55
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
InChIKey: FXSYYMGBMPXVBO-SDXDJHTJSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5273 nM (pChEMBL 5.28000020980835)
Descriptors: MW 444.53, ALogP 5.17, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: BGGCPIFVRJFAKF-UHFFFAOYSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 290.28, ALogP 2.92, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): O=C(N[C@H]1C/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)COC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HRLWGJCFIVNEJR-UEPPOXAYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 754.88, ALogP 6.02, HBA 7, HBD 4, PSA 150.06, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2cccc3ccccc23)nc1
InChIKey: XPRAXUIIKSBGRC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 292.3, ALogP 3.59, HBA 5, HBD 1, PSA 80.42, QED 0.45
Compound (SMILES): COc1cc(C(=S)NC2CCCC2)ccc1O
InChIKey: NKGYBBICVIDKFJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 251.35, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)c1
InChIKey: GSFVSUDIBTYRBH-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 = 15785 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TWHNMSJGYKMTRB-VEIFNGETSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 13.75 nM (pChEMBL 7.860000133514404)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1nc2nc(C)n(CCN3CCOCC3)c(=O)c2c(-c2cccc([N+](=O)[O-])c2)c1C(=O)CCCCCCCCCCN1CCC(c2ccccc2)(c2ccccc2)CC1.Cl
InChIKey: WIDGPCWVVLXSRT-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 > 92365 nM (pChEMBL 4.033999919891357)
Descriptors: MW 813.06, ALogP 9.09, HBA 10, HBD 0, PSA 123.7, QED 0.03
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCO3
InChIKey: VMCNPERZTWTVQD-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 475.56, ALogP 4.77, HBA 9, HBD 1, PSA 90.64, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)CC3OC1CC(N)C(O)C(C)O1
InChIKey: PLKAAMCNINKMGX-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  54870 nM (pChEMBL 4.261000156402588)
Descriptors: MW 714.56, ALogP 3.55, HBA 12, HBD 6, PSA 210.23, QED 0.1
Compound (SMILES): CCOc1ccccc1C(=O)NCCNC(=O)c1ccccc1OCC
InChIKey: RBWCUBFRWWPRMW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4154 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.42, ALogP 2.64, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): c1ccc(C(=NNc2nc3ccccc3s2)c2ccccn2)cc1
InChIKey: YAMFSZLGGBDHDG-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 = 16406 nM (pChEMBL 4.789999961853027)
Descriptors: MW 330.42, ALogP 4.56, HBA 5, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): COc1ccc(C2N(c3ccccn3)C(=O)C3CCCN32)c(OC)c1
InChIKey: QBGZKSGQXDDVIG-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 2.61, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIKey: NHURNSAJVRJTDH-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 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: ANWDNHMDXKBFNR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 2.54, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCc2ccccc2)n1
InChIKey: VEYSSDYQEFIFDX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccc(Cl)cc4)nnc(C)c3n2)cc1
InChIKey: LPFIHJGBLGVTNU-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 334.81, ALogP 4.75, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl
InChIKey: CGICKIRTBKQXKY-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 390.78, ALogP 3.39, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-PEZBUJJGSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3198 nM (pChEMBL 5.5)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BHWRNORZODNMMI-ZXPTYKNPSA-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 > 92466 nM (pChEMBL 4.033999919891357)
Descriptors: MW 544.63, ALogP 3.72, HBA 7, HBD 2, PSA 119.38, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1
InChIKey: KRODFALZRSFOSJ-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.81, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccccc2)cc1
InChIKey: WUBVEQDFVGFESY-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 388.49, ALogP 2.51, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: YIOSFXSVRSOZQF-SRZZPIQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 556.02, ALogP 5.73, HBA 7, HBD 2, PSA 113.37, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)Cc2cccc3ccccc23)N(C)C)cc1
InChIKey: QVKPANHKYGHYNJ-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 > 92382 nM (pChEMBL 4.033999919891357)
Descriptors: MW 375.52, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)c(Cl)cc1Cl
InChIKey: MDVAZDJPBSDPBS-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 348.61, ALogP 5.15, HBA 3, HBD 0, PSA 22, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCC(C)C)c(OC)c1
InChIKey: CFTMQROCQNRZNW-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 478.57, ALogP 3.01, HBA 7, HBD 1, PSA 103.4, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: BXRHNJQNDAHSRT-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 1.8, HBA 7, HBD 2, PSA 121.97, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: QGBUWAJLMMCNQF-ZROIWOOFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 358.19, ALogP 3.68, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c(-n2[nH]c(C)cc2=O)n1
InChIKey: ZWPLPUGPPROJDJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 10216 nM (pChEMBL 4.989999771118164)
Descriptors: MW 206.21, ALogP -0.13, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): COc1cc(C=NO)nc(-c2ccccn2)c1
InChIKey: JCTRJRHLGOKMCF-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 = 3201 nM (pChEMBL 5.5)
Descriptors: MW 229.24, ALogP 1.96, HBA 5, HBD 1, PSA 67.6, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: OTWRTYVZRQVRKX-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 303.37, ALogP 5.07, HBA 2, HBD 3, PSA 53.16, QED 0.63
Compound (SMILES): O=C(O)c1csc(Cc2ccccc2)n1
InChIKey: OUVVHURAIHESSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 219.26, ALogP 2.43, HBA 3, HBD 1, PSA 50.19, QED 0.86