lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(-c2csnn2)cc1
InChIKey: IRZMPFFDEPTRAY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3539.7 nM (pChEMBL 5.449999809265137)
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: 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 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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.89, ALogP 4.4, HBA 4, HBD 1, PSA 69.97, QED 0.73
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/N=c2\ssc3c2-c2cc(C)c(C)cc2NC3(C)C)cc1
InChIKey: MCUTVQUXLJEKAW-LNVKXUELSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
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: 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 = 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
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: 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 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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
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: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
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: 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 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: 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 = 3162.28 nM (pChEMBL 5.5)
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: 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 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: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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: 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 = 10000 nM (pChEMBL 5)
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: 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 232.28, ALogP 2.61, HBA 4, HBD 1, PSA 50.69, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl
InChIKey: UNCSIJFZRIFZBI-UFWORHAWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
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: 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 > 10000 nM (pChEMBL 5)
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: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
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: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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: 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 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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 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: 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 = 3162.3 nM (pChEMBL 5.5)
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: 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 = 5 nM (pChEMBL 8.300000190734863)
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: 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 = 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: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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: 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 = 794.33 nM (pChEMBL 6.099999904632568)
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: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
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: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
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 Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
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: 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 = 1778.3 nM (pChEMBL 5.75)
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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
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: 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 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: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
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: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 383.4, ALogP 2.97, HBA 6, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)c2c1
InChIKey: UWPQUYNAIFBSCV-UFFVCSGVSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.28, ALogP 3.41, HBA 4, HBD 1, PSA 62.8, QED 0.87
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
InChIKey: NSDIHUXUFJHXRA-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.27, ALogP 2.81, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): C/C(=N\Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1
InChIKey: ANYPJMIYSNPMPB-LPYMAVHISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.35, ALogP 3.63, HBA 6, HBD 2, PSA 118.35, QED 0.18
Compound (SMILES): CC/N=C1/S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1CC
InChIKey: HGKSQFRKJTUALD-YYUDZJCFSA-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 = 56234.1 nM (pChEMBL 4.25)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 1995.26 nM (pChEMBL 5.699999809265137)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
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: 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 = 562.3 nM (pChEMBL 6.25)
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: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
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 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 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: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 91661 nM (pChEMBL 4.038000106811523)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 > 10000 nM (pChEMBL 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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 = 7985 nM (pChEMBL 5.099999904632568)
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: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
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: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
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: 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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.36, ALogP 2.43, HBA 5, HBD 5, PSA 129.8, QED 0.43
Compound (SMILES): COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: JNXJKTXDSPWNRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 406.44, ALogP 4.2, HBA 8, HBD 1, PSA 79.66, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C(=CNc2ncccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: YGTGBEGYPKQUJU-BRJLIKDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 < 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 409.49, ALogP 4.24, HBA 7, HBD 2, PSA 108.72, QED 0.44
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1O
InChIKey: YGYUCPKKRGUHKY-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.36, ALogP 3.46, HBA 6, HBD 2, PSA 66.74, QED 0.57
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2c(c1)OCO2
InChIKey: UZQVNUQKFRFJTB-JMIUGGIZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.33, ALogP 3.35, HBA 7, HBD 1, PSA 116.2, QED 0.41
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N(C1CCCCC1)C1CCCCC1
InChIKey: ZJDZCPFFIUGYOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 352.48, ALogP 5.45, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(Br)c1
InChIKey: ZHNDVKCPJRLARD-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.3, ALogP 4.46, HBA 4, HBD 2, PSA 78.76, QED 0.37
Compound (SMILES): O=C1NCc2ccc(-c3ccccc3)cc21
InChIKey: QTENOXFSNBDPMO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.6, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1
InChIKey: CFXQLSJQBLBPLQ-FOKLQQMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.82, ALogP 4.56, HBA 5, HBD 1, PSA 89.53, QED 0.38
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)cc1
InChIKey: JGKVEXCUPFIDIE-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 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: IVFBUBVFLGTTPX-AWQFTUOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 352.33, ALogP 2.71, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): OCCNc1cc2cc(-c3ccsc3)ccc2cn1
InChIKey: PQOAVBVTXNJMCM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.36, ALogP 3.37, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1OCC
InChIKey: NNORRQXDTWRJPN-QCWLDUFUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 512.52, ALogP 3.61, HBA 9, HBD 0, PSA 117.4, QED 0.24
Compound (SMILES): C=CCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C
InChIKey: PZIGOHUQRSCTDW-BHOLTDOJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.57, ALogP 2.56, HBA 9, HBD 0, PSA 91.3, QED 0.37
Compound (SMILES): Oc1cnc2ccc(-c3ccncc3)cc2c1
InChIKey: GKODJBVKKLQMEY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1
InChIKey: RUJMERFUMDLBHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor transfected in HEK-293EBNA cells after 90 mins by luminescence counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.38, ALogP 4.57, HBA 5, HBD 0, PSA 70.19, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1C
InChIKey: XFBPQDQSZISDJW-OPEKNORGSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4820 nM (pChEMBL 5.316999912261963)
Descriptors: MW 448.47, ALogP 4.92, HBA 6, HBD 2, PSA 75.61, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(C)=O)c3c2)cc1
InChIKey: IMMZLRQJNZSTTE-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 372.45, ALogP 3.34, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Cl)cc1)c1cccs1
InChIKey: SMDSENIYQGHCLF-LGJNPRDNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.95, ALogP 4.37, HBA 4, HBD 3, PSA 86.35, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccc(O)c(OC)c2)cc1
InChIKey: VAEJRGZLHWKKLV-ZVHZXABRSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.44, ALogP 3.43, HBA 6, HBD 3, PSA 109.25, QED 0.4
Compound (SMILES): O=C(O)C1CN(Cc2ccc(CCc3cccc(C(F)(F)F)c3)cc2)C1
InChIKey: VETBKPDTHQZBKH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK cell membranes after 45 to 60 mins by scintillation counting based RLB method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.38, ALogP 4.01, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12
InChIKey: LCGSWTFWYNYUKS-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 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: DSSRVQAIWBZWON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.54, ALogP 4.44, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): C=CCOC(=O)/C=C/C(=O)NC(N)=O
InChIKey: CIQGPYSOLICHIH-ONEGZZNKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 198.18, ALogP -0.53, HBA 4, HBD 2, PSA 98.49, QED 0.36
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: IOFBXLYIPBXVPU-NTUHNPAUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.83, ALogP 2.24, HBA 4, HBD 2, PSA 45.65, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/N=C/c2sc3ccccc3c2O)c1
InChIKey: MVYJADFDXIEEIL-LZYBPNLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.32, ALogP 3.97, HBA 6, HBD 2, PSA 95.96, QED 0.43
Compound (SMILES): NC(=S)N/N=C1\CCOc2ccc(F)cc21
InChIKey: HXKWAELQRFLXMG-MDWZMJQESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 239.28, ALogP 1.15, HBA 3, HBD 2, PSA 59.64, QED 0.57
Compound (SMILES): O=c1[nH]c2ccccc2n2cc(-c3ccc(Cl)cc3)cc12
InChIKey: AARQVWKBXLBXFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.74, ALogP 4.1, HBA 2, HBD 1, PSA 37.27, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: OSFUCVZWRXLFJC-ZDLGFXPLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.49, ALogP 1.92, HBA 9, HBD 0, PSA 92.01, QED 0.57
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccccc1C(=O)O
InChIKey: GUSHLUFLRMSTLJ-MZJWZYIUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.62, ALogP 4.27, HBA 8, HBD 2, PSA 113.65, QED 0.16
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)/C(=C/c1ccccc1)CCO
InChIKey: ATGSQJIRVOZMHS-KSDCHOHSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.35, ALogP 2.01, HBA 5, HBD 4, PSA 102.15, QED 0.37