lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC(c1ccc(F)cc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: NPNDKQOYQZARPY-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) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.3, ALogP 5, HBA 4, HBD 0, PSA 58.68, QED 0.44
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12)=C\c1ccco1
InChIKey: KJRSOBPNPHVCBC-HKGZSDAISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.44, ALogP 5.31, HBA 4, HBD 1, PSA 67.49, QED 0.38
Compound (SMILES): Cc1cc(C)n(C(C)C(C)C(=O)O)n1
InChIKey: PUWWRVCWHZQCNL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.25, ALogP 1.78, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: RWPBLZCRDXPAKO-CAOOACKPSA-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 = 6927 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.72, ALogP 2.83, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccco3)cc(C)c2c1
InChIKey: WLWIYYYHUOHMPS-LICLKQGHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.32, ALogP 3.89, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CN(CCC#N)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KUGISNGUKOTYLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 494.6, ALogP 5.95, HBA 5, HBD 2, PSA 103.05, QED 0.35
Compound (SMILES): Nc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)CCCC3
InChIKey: QPDPRWXZGBRPQO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 401.95, ALogP 4.75, HBA 7, HBD 1, PSA 69.1, QED 0.5
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1O
InChIKey: ZFULGBFZQJLCRE-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.3, ALogP 1.95, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): Cc1cc(C)n(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: FKLPICSKIBQBSQ-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.18, ALogP 3.44, HBA 6, HBD 1, PSA 83.07, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(CO)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: ZVUQWYUKHWUGTK-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) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  2990 nM (pChEMBL 5.52400016784668)
Descriptors: MW 388.42, ALogP 3.74, HBA 6, HBD 1, PSA 73.58, QED 0.54
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: NJYCXCXKGCXKMB-PXLXIMEGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.45, ALogP 3.23, HBA 6, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: FSEOZQMTYQTNMA-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.76, ALogP 3.41, HBA 5, HBD 1, PSA 93.83, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1
InChIKey: GLDICASPVYQGJH-XDHOZWIPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2SC(N/N=C/c3c[nH]c4ccccc34)=NC2=O)cc1
InChIKey: SRENXLBACZJWCD-DHRITJCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.52, ALogP 3.29, HBA 7, HBD 3, PSA 125.01, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1[nH]nc2c1CCCC2
InChIKey: MWUVIQSCMJOHJZ-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.21, ALogP 3.36, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1O
InChIKey: GMIDDARPXCZOLE-LFYBBSHMSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 262.23, ALogP 0.55, HBA 7, HBD 3, PSA 120.84, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3c(c2)OCO3)c1O
InChIKey: KAADUPAVVYVWFP-OMCISZLKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.14, ALogP 3.54, HBA 6, HBD 1, PSA 94.19, QED 0.51
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12
InChIKey: AOBLBPWPSKBHSI-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.23, ALogP 3.06, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(-c2csnn2)cc1
InChIKey: IRZMPFFDEPTRAY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 358.81, ALogP 3.34, HBA 6, HBD 1, PSA 90.46, QED 0.33
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: HSKVRPZJBMXFDX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.46, ALogP 3.08, HBA 3, HBD 4, PSA 73.39, QED 0.4
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC
InChIKey: ZRPQOMJWXREVLG-RTPYTOBHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.52, ALogP 3.62, HBA 6, HBD 0, PSA 54.37, QED 0.7
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccccc2C)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: KLRGIWXFLQHIMQ-JCGHQQRISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.54, ALogP 1.44, HBA 8, HBD 1, PSA 95.86, QED 0.51
Compound (SMILES): C=CCN1C(=O)C(Cc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)O)cc1
InChIKey: WQKKDQLLTSYNSQ-XDOYNYLZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.89, ALogP 4.4, HBA 4, HBD 1, PSA 69.97, QED 0.73
Compound (SMILES): Cn1ncc2cc(Nc3ccnc(N)n3)ccc21
InChIKey: UVVWPMILFLDGSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.27, ALogP 1.69, HBA 6, HBD 2, PSA 81.65, QED 0.71
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/N=c2\ssc3c2-c2cc(C)c(C)cc2NC3(C)C)cc1
InChIKey: MCUTVQUXLJEKAW-LNVKXUELSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.65, ALogP 4.81, HBA 7, HBD 2, PSA 87.63, QED 0.53
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccc(C)s2)[nH]n1)=C\c1ccccc1
InChIKey: JGMWAAYQBCBZBJ-TVXDCWTGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.45, ALogP 4.27, HBA 4, HBD 2, PSA 70.14, QED 0.53
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(CC1CCCCC1)C1CCCCC1
InChIKey: BFVBQCJQPCGPDH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.47, ALogP 4.91, HBA 3, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): CC(=O)NC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2F)C1
InChIKey: BZBXKKJGOVUTDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.33, ALogP 0.78, HBA 5, HBD 3, PSA 115.39, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1ccccn1
InChIKey: COYSMELCRUFHGH-NTUHNPAUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): Nc1ncnc2scc(-c3ccccc3)c12
InChIKey: QKUFEXGLTQADSA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C(Cl)=C\c1ccccc1
InChIKey: CEMGITWZZWBWGS-XDUHZVATSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.83, ALogP 3.74, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): COc1cc(C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BPJQSSSZFGZEOF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.74, ALogP 2.96, HBA 5, HBD 2, PSA 99.93, QED 0.91
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1
InChIKey: DZCWNAMURCVSNJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.42, ALogP 1.79, HBA 11, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c(C)[nH]c3ccccc23)cc1
InChIKey: VEZYXSZHBCPZGV-OYKKKHCWSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.52, ALogP 4.64, HBA 7, HBD 3, PSA 138.72, QED 0.19
Compound (SMILES): COC(=O)/C=c1/sc2nc3ccccc3n2c1=O
InChIKey: VLZGIOMCJDKQAH-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.27, ALogP 0.58, HBA 6, HBD 0, PSA 60.67, QED 0.6
Compound (SMILES): COc1ccc(N/N=C2/CCCCC2=O)cc1
InChIKey: KNCDPROEWFUTIJ-QINSGFPZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 232.28, ALogP 2.61, HBA 4, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIKey: UAGPOFJMBDUOOG-BRJLIKDPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.45, ALogP 2.76, HBA 9, HBD 2, PSA 154.53, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl
InChIKey: UNCSIJFZRIFZBI-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.84, ALogP 3.03, HBA 7, HBD 2, PSA 106.4, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cncn2C2CCCCC2)c2ccccc21
InChIKey: AWRNELHPKGTWCJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.48, ALogP 5.79, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cc(O)cc(O)c2)cc1
InChIKey: MFSAWRZYKSSGKY-QPJJXVBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.28, ALogP 2.73, HBA 5, HBD 2, PSA 75.99, QED 0.51
Compound (SMILES): c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2C2CC2)cc1
InChIKey: JXMYIDZREHNPDO-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.38, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1ccccc1Cl
InChIKey: RZZLYAXKMSQWOX-KLKIZMIFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.71, ALogP 3.36, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Nc2ncnc3[nH]cc(-c4ccccc4)c23)cc1
InChIKey: NBLFGELIWIKRAC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.36, ALogP 3.47, HBA 4, HBD 3, PSA 96.69, QED 0.53
Compound (SMILES): Cc1cccc(/C=N/Nc2nncc3ccccc23)c1
InChIKey: ZAVQZXGETGZWLM-LICLKQGHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.32, ALogP 3.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C(=N\O)c2ccccc2)cc1
InChIKey: BWFJUJNDYYZWQU-NXVVXOECSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1638 nM (pChEMBL 5.789999961853027)
Descriptors: MW 240.31, ALogP 2.98, HBA 3, HBD 1, PSA 35.83, QED 0.51
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: PHFMLTDKCKVKPG-UVHMKAGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.49, ALogP 3.39, HBA 10, HBD 0, PSA 105.65, QED 0.27
Compound (SMILES): NC(=S)N/N=C1\CCOc2ccc(Cl)cc21
InChIKey: KXIIIXKLZWIYAI-MDWZMJQESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.73, ALogP 1.66, HBA 3, HBD 2, PSA 59.64, QED 0.59
Compound (SMILES): COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccco2)n(-c2ccccc2)c1=O
InChIKey: SGKQXRXCSRWKCS-NWNFKSAJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.42, ALogP 0.44, HBA 8, HBD 1, PSA 114.33, QED 0.61
Compound (SMILES): C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(C)=O)cc1OC(C)=O
InChIKey: ZEXKFKBEVSHKSG-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.43, ALogP 2.79, HBA 7, HBD 1, PSA 103.29, QED 0.22
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: PDBPUXLUVDSLML-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 4.21, HBA 6, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O
InChIKey: LRINYHMQZRENCY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.49, ALogP 3.24, HBA 6, HBD 5, PSA 128.79, QED 0.36
Compound (SMILES): Nc1ccc(-c2cccn3c(=O)[nH]nc23)cc1
InChIKey: OYKVNNHWNKCAFM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 226.24, ALogP 1.27, HBA 4, HBD 2, PSA 76.18, QED 0.61
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccccc1
InChIKey: OBIGTWHPKCCAQH-XYOKQWHBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 207.3, ALogP 1.5, HBA 2, HBD 2, PSA 36.42, QED 0.44
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: OYBRAMBIFKAUGG-VULFUBBASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.56, ALogP 2.73, HBA 8, HBD 2, PSA 135.63, QED 0.32
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1
InChIKey: WJBNFFLCAJLPOQ-CIAFOILYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.47, ALogP 4.53, HBA 6, HBD 2, PSA 75.61, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: XCIRRSUVDOJPJO-XSFVSMFZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.43, ALogP 4.06, HBA 4, HBD 1, PSA 39.07, QED 0.82
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: LPTIKHKGGLEOCG-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.34, ALogP 2.7, HBA 4, HBD 2, PSA 75.71, QED 0.58
Compound (SMILES): NCC(O)C(O)Cn1cc(I)c2c(N)ncnc21
InChIKey: HDEZJSLYUKYKAZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.16, ALogP -0.7, HBA 7, HBD 4, PSA 123.21, QED 0.53
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(N(C)C)cc2)nc1C
InChIKey: QAVSCSRSILAQKR-SXGWCWSVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.4, ALogP 3.17, HBA 6, HBD 1, PSA 57.59, QED 0.52
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1OC
InChIKey: RKSQGNNQXZLBHE-SRZZPIQSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.4, ALogP 2.97, HBA 6, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): CCc1nc2sc3c(c2c2nnc(SC)n12)CCC(C)C3
InChIKey: CCBYFYYIYGCHTR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 318.47, ALogP 3.75, HBA 6, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)c2c1
InChIKey: UWPQUYNAIFBSCV-UFFVCSGVSA-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 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): C/C(=N/Cc1ccco1)C1=C(O)c2ccccc2C1=O
InChIKey: NAEDMRTYAYSMQX-YVLHZVERSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.28, ALogP 3.41, HBA 4, HBD 1, PSA 62.8, QED 0.87
Compound (SMILES): CSc1nsc(NN)n1
InChIKey: YOJIMGDEWFLZKI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 162.24, ALogP 0.55, HBA 6, HBD 2, PSA 63.83, QED 0.38
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
InChIKey: NSDIHUXUFJHXRA-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.27, ALogP 2.81, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): O=C(CCN1CCSC1=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIKey: PBSUMJXQUMPRGD-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 369.87, ALogP 2.67, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): C/C(=N\Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1
InChIKey: ANYPJMIYSNPMPB-LPYMAVHISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.31, ALogP 4.37, HBA 5, HBD 1, PSA 53.41, QED 0.62
Compound (SMILES): COC(=O)/C(=C(O)\C=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1
InChIKey: GOBGJKGZRDBZMD-DUWBUDFISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 365.35, ALogP 3.63, HBA 6, HBD 2, PSA 118.35, QED 0.18
Compound (SMILES): COc1cc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc(OC)c1
InChIKey: OOJHZIAXJAOQHS-FCDQGJHFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.43, ALogP 4.37, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)OC(C)(C)C)c2=O)cc1
InChIKey: PUOWPYQRLCOIHJ-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) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 ~ 19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 366.8, ALogP 3.04, HBA 7, HBD 0, PSA 79.65, QED 0.76
Compound (SMILES): CC/N=C1/S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1CC
InChIKey: HGKSQFRKJTUALD-YYUDZJCFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.41, ALogP 4.4, HBA 4, HBD 0, PSA 45.81, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C
InChIKey: ASTKOJHWIZDRSZ-SDXDJHTJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.34, ALogP 2.99, HBA 7, HBD 1, PSA 117.28, QED 0.33
Compound (SMILES): Cc1cc(C)n2c(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)nnc2n1
InChIKey: YRHGHFDICQQORM-QINSGFPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.43, ALogP 3.2, HBA 8, HBD 2, PSA 115.78, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccc(OC)c(O)c3)cc2c1
InChIKey: VTEYZFGRITVZIY-VXLYETTFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 339.35, ALogP 2.65, HBA 5, HBD 3, PSA 95.94, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)c1ccccc1O
InChIKey: XIMDILWEQPWLEW-YBFXNURJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.35, ALogP 2.84, HBA 6, HBD 3, PSA 133.51, QED 0.36
Compound (SMILES): CC(C)C1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: AVXNVTYQYJEVLE-WUXMJOGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.38, ALogP 2.33, HBA 5, HBD 1, PSA 53.82, QED 0.68
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3F)cncc2s1
InChIKey: WZBMMJKAHHOXRG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.29, ALogP 3.34, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: PCDIWWXMGHCGSL-UDWIEESQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 543, ALogP 2.92, HBA 9, HBD 1, PSA 116.42, QED 0.43
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(C(C)(C)C)cc1
InChIKey: GTLWHVUWUKACHV-GZTJUZNOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10857.18 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.42, ALogP 2.97, HBA 2, HBD 2, PSA 36.42, QED 0.38
Compound (SMILES): O=C1CC(c2ccc(F)cc2)Cc2[nH]c3cc(Cl)ccc3c(=O)c21
InChIKey: UCNGSKHMBNVWNA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.77, ALogP 4.23, HBA 2, HBD 1, PSA 49.93, QED 0.72
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c(C)nc2scc(C)n2c1=O
InChIKey: HHPGWNBRVYDELU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 74730 nM (pChEMBL 4.130000114440918)
Descriptors: MW 410.43, ALogP 2.09, HBA 9, HBD 1, PSA 132.91, QED 0.5
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PSXCHSXUCCQPOW-OGLMXYFKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 548.58, ALogP 4.52, HBA 8, HBD 1, PSA 144.35, QED 0.17
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: QFBDFRPUZGNEQF-UFFVCSGVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.37, ALogP 2.64, HBA 6, HBD 2, PSA 101.13, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2)cc1
InChIKey: WGVQPYDRRQOJQL-NTEUORMPSA-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 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.25, ALogP 2.75, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2cccc(O)c2)CC1
InChIKey: VLLCNLYJLFSNQO-KGENOOAVSA-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  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.42, ALogP 1.2, HBA 6, HBD 2, PSA 94.47, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1OCc1ccccc1Cl
InChIKey: UDKPBBQVEDZQNJ-LSHDLFTRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.9, ALogP 3.32, HBA 7, HBD 2, PSA 109.58, QED 0.47
Compound (SMILES): CC(=O)n1cc(/C=N/NC(=O)c2sc(C)nc2C)c2ccccc21
InChIKey: SENCRTQZPSCASX-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 3.14, HBA 6, HBD 1, PSA 76.35, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccccc23)o1
InChIKey: QRYOFLNKOHQTBT-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.36, ALogP 3.78, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
InChIKey: NEWAULHLLUCDPD-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 348.19, ALogP 3.34, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: SDTHQOXRWZXTJF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.42, ALogP 3.3, HBA 6, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): CCCc1cc(C(=O)N(C2CCCCC2)C2CCCC2)no1
InChIKey: CKDKODYRGXRFIX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.43, ALogP 4.34, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): O=c1[nH]ccc2cnc(-c3ccccc3)n12
InChIKey: MZIKVKYSWHSRDJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 211.22, ALogP 1.69, HBA 3, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=c1[nH]c2cc(Br)cnc2[nH]1
InChIKey: VHCRLTJPUNUZRN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 214.02, ALogP 1.01, HBA 2, HBD 2, PSA 61.54, QED 0.69
Compound (SMILES): CC(CCC(=O)O)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
InChIKey: BUDOGSSTKVVWDR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.36, ALogP 2.43, HBA 5, HBD 5, PSA 129.8, QED 0.43