lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(=O)c(/C=N/c3nc[nH]n3)coc2c1
InChIKey: RVWSKRAHTOOZAF-LHHJGKSTSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 254.25, ALogP 1.97, HBA 5, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3c(N)scc23)cc1
InChIKey: OBKQMYZOTJHQIJ-YSURURNPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.91, ALogP 3.46, HBA 8, HBD 2, PSA 111.6, QED 0.35
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c1O
InChIKey: CMNLICIZQKESAI-ZVBGSRNCSA-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 385.38, ALogP 0.81, HBA 7, HBD 3, PSA 118.48, QED 0.5
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1/N=C/c1c[nH]c2ccccc12
InChIKey: IXOTZSGJEWBTNQ-KEBDBYFISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 3.74, HBA 5, HBD 2, PSA 58.86, QED 0.44
Compound (SMILES): CCOC(=O)Cc1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: YUFAXTIHEGLBGE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 356.81, ALogP 3.2, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): Cc1cc2nnc(SCc3cn4ccccc4n3)n2c2ccccc12
InChIKey: QGOIQRQXIWSNJF-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.43, ALogP 4.13, HBA 6, HBD 0, PSA 47.49, QED 0.46
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: ULIGEQPRKHKIGZ-KEBDBYFISA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.25, ALogP 3.04, HBA 5, HBD 1, PSA 67.07, QED 0.64
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=N)N)cc1NC(=N)N
InChIKey: QMMMGQKKOKYDMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.55, ALogP 4.6, HBA 3, HBD 6, PSA 133.03, QED 0.16
Compound (SMILES): Cc1cccc2cc(/C=N/NC(=O)c3ccccc3O)c(Cl)nc12
InChIKey: MHCNXCIYIHOJPW-KEBDBYFISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(OC)cc1
InChIKey: XQDSYNMIJYDVKM-XLNRJJMWSA-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.38, ALogP 3.02, HBA 7, HBD 1, PSA 85.7, QED 0.42
Compound (SMILES): CC(C)Cc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2[nH]ccc12
InChIKey: GQVOLDFSBVIZQO-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 385.9, ALogP 4.39, HBA 5, HBD 2, PSA 66.07, QED 0.68
Compound (SMILES): N#Cc1ncc2nc1OCC(O)C(O)COc1ccc(Cl)cc1NC(=O)N2
InChIKey: RIDCOBPCGROHQY-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.77, ALogP 1.14, HBA 8, HBD 4, PSA 149.62, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3nc4ccccc4c(=O)c4ccccc34)c2=O)cc1
InChIKey: IRZYMVNNQZMLQQ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457.87, ALogP 4.75, HBA 7, HBD 0, PSA 83.31, QED 0.39
Compound (SMILES): Oc1ccccc1/C=N/Nc1ccnc(SCc2ccccc2)n1
InChIKey: ISXOKFUSLJHXNG-UDWIEESQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.42, ALogP 3.92, HBA 6, HBD 2, PSA 70.4, QED 0.31
Compound (SMILES): O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1/C=N/OCc1c(F)cccc1Cl
InChIKey: GPGVQOLLRJUXIH-JBQSXSRFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.27, ALogP 3.86, HBA 7, HBD 2, PSA 112.99, QED 0.23
Compound (SMILES): Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C/c1ccccc1
InChIKey: UFLZRXQRCXPMRJ-RDRPBHBLSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 462.56, ALogP 5.38, HBA 7, HBD 0, PSA 77.96, QED 0.26
Compound (SMILES): CCCCCn1nc(C)c(/C=N\NC(=O)c2cc(C)oc2C)c1C
InChIKey: XORNPJVYLMTMLP-ODLFYWEKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.43, ALogP 3.66, HBA 5, HBD 1, PSA 72.42, QED 0.48
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1.O
InChIKey: HPRLWADTNARROR-AAUIGXPGSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: FFIZGTRCKPJKIU-YBFXNURJSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  56570 nM (pChEMBL 4.247000217437744)
Descriptors: MW 341.37, ALogP 2.28, HBA 5, HBD 4, PSA 111.02, QED 0.48
Compound (SMILES): N#Cc1cnc(Cl)nc1N
InChIKey: WDHFCSOENXEMRC-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 154.56, ALogP 0.58, HBA 4, HBD 1, PSA 75.59, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1n[nH]cc1Br
InChIKey: HGHXQEAQLCPUAU-AWNIVKPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.12, ALogP 1.94, HBA 3, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): Nc1ncnc2sc(Br)c(-c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)c12
InChIKey: KWSZYBNXNYRQCC-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.78, ALogP 5.54, HBA 5, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Fc1ccc(OCCSc2nc3cccnc3[nH]2)cc1
InChIKey: ZXOZKQGDHGINOE-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 289.34, ALogP 3.27, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c12
InChIKey: RKLGMDOZEOTQEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 429.38, ALogP 5.61, HBA 3, HBD 4, PSA 95.83, QED 0.32
Compound (SMILES): CCCCCCCCC(c1nc2cc(C)c(C)cc2[nH]1)n1c(=O)c(-c2ccccc2Br)nc2ccccc21
InChIKey: ZEGCEDPDHKICAF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  17900 nM (pChEMBL 4.747000217437744)
Descriptors: MW 571.56, ALogP 8.66, HBA 4, HBD 1, PSA 63.57, QED 0.17
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: GVUYUMAYKHYNJD-VFCFBJKWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.63, ALogP 3.5, HBA 6, HBD 1, PSA 91.31, QED 0.35
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc(Br)c(Br)o1
InChIKey: LZSUOGPQINJTTQ-UFWORHAWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.09, ALogP 4.53, HBA 5, HBD 1, PSA 80.63, QED 0.47
Compound (SMILES): Cc1ccc(Cn2ccs/c2=N\C(=O)CCl)cc1
InChIKey: FNVXAXAJLFXSKP-SQFISAMPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.78, ALogP 2.57, HBA 3, HBD 0, PSA 34.36, QED 0.8
Compound (SMILES): CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HKSZLNNOFSGOKW-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): Cc1cc(Sc2nnc(/N=C/N(C)C)s2)c2ccccc2n1
InChIKey: TUKHBNWSNXWSSM-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.45, ALogP 3.77, HBA 6, HBD 0, PSA 54.27, QED 0.54
Compound (SMILES): CC(/N=C/c1cccc(O)c1O)c1ccccc1
InChIKey: OMHHMEACXZKMLK-MHWRWJLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.29, ALogP 3.28, HBA 3, HBD 2, PSA 52.82, QED 0.64
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OCC(O)CO
InChIKey: GKYOHKSBYDSKLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 611.69, ALogP 4.86, HBA 9, HBD 4, PSA 121.75, QED 0.19
Compound (SMILES): COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: LKBPMKXJBSTBQF-QOCHGBHMSA-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 482.01, ALogP 3.61, HBA 7, HBD 1, PSA 103.75, QED 0.47
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1
InChIKey: UMPMPTDXQXWJHT-CCYMZYIRSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 1306.78
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1F
InChIKey: QAJPIJHWTGPUNZ-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 331.74, ALogP 2.61, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)ccc1O
InChIKey: WCGJNCYZQXYLMQ-NYYWCZLTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.64, ALogP 0.5, HBA 7, HBD 2, PSA 102.21, QED 0.74
Compound (SMILES): CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)C23C(=O)NC(CC(C)C)C3C1C
InChIKey: GCIKKGSNXSCKCP-HUKVCQRGSA-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 401.55, ALogP 2.93, HBA 4, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): Cn1ncc2c1CCCC2=O
InChIKey: PWZFWKUHDMFIAL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 150.18, ALogP 0.94, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CN(C)C=O.O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1
InChIKey: KAMLCBILIKVWEO-YUZSSDIYSA-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 > 94077 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 545.53
Compound (SMILES): NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-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 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CNc2cccc3ccccc23)c1O
InChIKey: KLKTZJFZTOJGSK-ZVHZXABRSA-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 359.43, ALogP 3.84, HBA 4, HBD 3, PSA 73.72, QED 0.34
Compound (SMILES): Cc1n[nH]c2c1c(=O)n(C)c1ccccc21
InChIKey: JYNKKTHUZTYHCU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 213.24, ALogP 1.72, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O
InChIKey: JKRZSCQGSNCRTB-GIJQJNRQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.37, ALogP 3.29, HBA 7, HBD 2, PSA 114.06, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(C2=NOC(c3ccccc3)N2c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: ZDICBPCJPFAEAQ-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 = 51380 nM (pChEMBL 4.289999961853027)
Descriptors: MW 428.58, ALogP 6.88, HBA 4, HBD 1, PSA 45.06, QED 0.49
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1ccccc1
InChIKey: KPBBENZWCBIMQV-XDHOZWIPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.42, ALogP 3.51, HBA 6, HBD 2, PSA 71.75, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(OC(F)F)ccc12
InChIKey: FPLAQCFCGCSDRB-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.29, ALogP 4.89, HBA 4, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1CSc1nc2ccccc2s1
InChIKey: YFDYWUNNRISKGH-DHRITJCHSA-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 468, ALogP 6.01, HBA 6, HBD 1, PSA 63.58, QED 0.21
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cn(C)c2ccccc12
InChIKey: CDWYVXZYDVZFNN-WSDLNYQXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.4, ALogP 3.91, HBA 5, HBD 1, PSA 72.42, QED 0.44
Compound (SMILES): O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccc(F)cc1
InChIKey: PNUYOVOKTRHKTH-ZROIWOOFSA-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 355.35, ALogP 1.38, HBA 7, HBD 0, PSA 77.47, QED 0.55
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)c(OCC)c1
InChIKey: MGELVUFZODORNO-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.45, ALogP 3.93, HBA 5, HBD 1, PSA 59.92, QED 0.61
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: RYPSHIKTUMWAKM-YOHPGSQMSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 5547 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1306.78
Compound (SMILES): CCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21
InChIKey: JCWCUPNPWLPLTN-RNIAWFEPSA-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 387.44, ALogP 3.43, HBA 6, HBD 2, PSA 91.34, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3-n3cccn3)c2=O)cc1
InChIKey: AJCYLVWAVMALMD-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50 ~ 218 nM (pChEMBL 6.6620001792907715)
Descriptors: MW 408.85, ALogP 3.93, HBA 7, HBD 0, PSA 71.17, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIKey: ILXKTEYFYKTCDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.38, ALogP 3.9, HBA 5, HBD 2, PSA 113.28, QED 0.31
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccccc1F
InChIKey: VSIQBMYZUHVTDC-ZTPOPNGFSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 347.19, ALogP 3.98, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CNc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: AIUHEKMBOKJZTM-VOTSOKGWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.32, ALogP 3.17, HBA 7, HBD 2, PSA 102.73, QED 0.36
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccccc1OCCOc1ccccc1
InChIKey: UBSPEQLOOXTUHN-RCCKNPSSSA-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 355.46, ALogP 3.13, HBA 4, HBD 2, PSA 54.88, QED 0.24
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1
InChIKey: OVZJWODREFQSFQ-OVCLIPMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.33, ALogP 2.9, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Br.CCOc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCO)cc1
InChIKey: SEWOLCUZNIDKDC-CFRCJOIHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.47, ALogP 3.85, HBA 6, HBD 1, PSA 55.98, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)c1ccccc1O
InChIKey: PRUOCXBDAOCRAC-ZMOGYAJESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 459.47, ALogP 1.65, HBA 11, HBD 3, PSA 160.58, QED 0.29
Compound (SMILES): CNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: XAYDUCQADQTDGX-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.44, ALogP 5.12, HBA 6, HBD 4, PSA 103.33, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cn(Cc2cccc(F)c2)c2ccccc12)c1cc(O)cc(O)c1
InChIKey: WVVKNKDBZMZCCR-BRJLIKDPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 403.41, ALogP 4, HBA 5, HBD 3, PSA 86.85, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3C)ccc21
InChIKey: NYLXNQHCXNOBQX-BUVRLJJBSA-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 355.44, ALogP 4.89, HBA 3, HBD 1, PSA 46.39, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccccc1
InChIKey: QOYVZPARARWRIW-FYJGNVAPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.77, HBA 5, HBD 1, PSA 89.53, QED 0.43
Compound (SMILES): Cc1ccsc1/C=N/c1ccc(O)cc1
InChIKey: TUBHKLACJAIFEO-MDWZMJQESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): COC(=O)c1c(N)nc2ccccn12
InChIKey: HWBWADPFWYTSBY-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 191.19, ALogP 0.7, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccn1
InChIKey: KIEFRRZUZZNWHT-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 301.35, ALogP 4.37, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CCOc1ccccc1Nc1nc(Cl)nc(Nc2ccccc2OCC)n1
InChIKey: GZVLZBJJCRCRBQ-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 385.86, ALogP 4.81, HBA 7, HBD 2, PSA 81.19, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: LBUAXYZDSZAGDP-AWQFTUOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.35, ALogP 1.3, HBA 6, HBD 2, PSA 98.25, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc(Br)cc1
InChIKey: DSIQURWTWFNELP-CAOOACKPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CC1=CC=CN2C(=O)C(=C\c3sc(S)nc3O)/C(=N/CCCN3CCOCC3)N=C12
InChIKey: CMHQEIAKIOUHDD-NUOPWSFOSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.57, ALogP 2.36, HBA 8, HBD 2, PSA 90.62, QED 0.41
Compound (SMILES): Clc1ccc(/C=N/N=C(/Nc2ccccc2)c2ccccn2)c(Cl)c1
InChIKey: HMNFZOLNAVJCNT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.26, ALogP 5.28, HBA 3, HBD 1, PSA 49.64, QED 0.39
Compound (SMILES): O=C(N/N=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccncc1
InChIKey: ALVBNBDHRRMTDX-RJMXLKIRSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cn1c(SC(C(=O)O)c2ccccc2)nc2ccccc2c1=O
InChIKey: CKRAKRMXXGFGOZ-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.38, ALogP 2.85, HBA 5, HBD 1, PSA 72.19, QED 0.59
Compound (SMILES): Cc1nc(N/N=C/c2ccccn2)sc1C
InChIKey: GDYAVYJLJLYVII-NTUHNPAUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 18337.5 nM (pChEMBL 4.739999771118164)
Descriptors: MW 232.31, ALogP 2.6, HBA 5, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccccn2)cn1
InChIKey: XGDAYPNVUDKBHL-SXGWCWSVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.27, ALogP 1.55, HBA 4, HBD 1, PSA 67.24, QED 0.65
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(-c2ccccc2)cc1
InChIKey: AZZWUTZSRHGGBL-VCHYOVAHSA-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 248.29, ALogP 2.83, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): CCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: NXMNIEIGVVZHNL-GXDHUFHOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.31, ALogP 3, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C(Br)=C/c3ccccc3)[nH]n2)o1
InChIKey: NECFKNBGKKRENB-ABMAFKSBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.25, ALogP 4.13, HBA 4, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-]
InChIKey: BZTOOBISHURJRM-UUASQNMZSA-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 333.26, ALogP 0.78, HBA 7, HBD 4, PSA 176.58, QED 0.27
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: WMGYROGJPCUNSD-VCHYOVAHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 289.34, ALogP 3.8, HBA 3, HBD 3, PSA 68.86, QED 0.4
Compound (SMILES): CCOC(=O)Cc1nc2c(N)cccc2[nH]1
InChIKey: KRWXTTZXSCKDAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.24, ALogP 1.25, HBA 4, HBD 2, PSA 81, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccco3)c2=O)=C(C(=O)OC)C1c1ccco1
InChIKey: WATFBQSYVIEBNL-JLHYYAGUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.45, ALogP 0.74, HBA 10, HBD 1, PSA 126.9, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccccc1Cl
InChIKey: AFVGONWLNGCEGV-OPEKNORGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.87, ALogP 5.58, HBA 6, HBD 0, PSA 56.48, QED 0.21
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(C)=O
InChIKey: WWOHXVRNFUADNZ-UZYVYHOESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.42, ALogP 1.23, HBA 8, HBD 0, PSA 104.26, QED 0.47
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccccc12
InChIKey: LNIDFQVRZCDVBI-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 265.28, ALogP 2.67, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): Cn1ccc2c(-c3ccccc3F)nc(N(C(N)=O)c3c(F)cccc3F)nc21
InChIKey: DZLANNZPSHAHPU-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 397.36, ALogP 4.27, HBA 4, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): CCc1cnn(Cc2cccc3ccccc23)c(=O)c1C(C#N)c1ccccc1
InChIKey: WPRGIWVYOOJDGT-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  15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 379.46, ALogP 4.66, HBA 4, HBD 0, PSA 58.68, QED 0.51
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(C(=O)Nc6ccccc6F)c5)nc5ccccn45)n3)cc2)CC1
InChIKey: CPVBDWFSIXDJER-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 612.71, ALogP 6.74, HBA 8, HBD 2, PSA 90.69, QED 0.2
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(Cl)ccc12
InChIKey: JUTMUSMWCYHBGU-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 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OCC)C1c1ccco1
InChIKey: QRJQWUOFHYSSJS-KAMYIIQDSA-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 456.48, ALogP 1.13, HBA 10, HBD 1, PSA 126.9, QED 0.55
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1
InChIKey: MTYMWGNJKDHWGN-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.19, ALogP 4.19, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(F)c(F)cc12
InChIKey: VJKJKZOWXJKSSK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.27, ALogP 4.57, HBA 3, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CC1=CC(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1ccccc1
InChIKey: LUPHIZIYPWXHSF-ICFOKQHNSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.38, ALogP 2.86, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): COc1cccc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)c1OC
InChIKey: CKUCWPTUZQKDGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.43, ALogP 2.5, HBA 7, HBD 2, PSA 78.41, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(Cl)ccc1O
InChIKey: KXLQQFWERKUYLC-XVNBXDOJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.66