lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)n1
InChIKey: NRZNSHCXIWQXFW-XTONLTPISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.95, HBA 6, HBD 1, PSA 62.64, QED 0.62
Compound (SMILES): CN(C)C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GFOMFROIIBQABZ-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.36, ALogP 4.24, HBA 5, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): O=C1C=C(O)c2c(O)cc(O)c(O)c2C1=O
InChIKey: PEEIVTDTCNXCLB-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.15, ALogP 0.47, HBA 6, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1
InChIKey: DJKFXOPMJDYEBZ-RIYZIHGNSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.37, ALogP 2.05, HBA 4, HBD 2, PSA 54.24, QED 0.51
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCC2
InChIKey: PPSLRDNSYWDYKX-OMCISZLKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.44, ALogP 1.26, HBA 7, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): Cc1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1
InChIKey: NBLRVRMPXULHPB-YYADALCUSA-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 340.43, ALogP 4.93, HBA 3, HBD 2, PSA 53.07, QED 0.4
Compound (SMILES): Oc1c(/C=N/c2cccc3nsnc23)ccc2ccccc12
InChIKey: SASMOPOIRXAUAD-VCHYOVAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.36, ALogP 4.3, HBA 5, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(Br)o1
InChIKey: VTEFGTYURIUYDU-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.02, ALogP 3.57, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1nnc(-c2ncc[nH]2)c2ccccc12
InChIKey: QZBAXRCEGXLXOR-DHRITJCHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.41, ALogP 4.32, HBA 6, HBD 3, PSA 99.08, QED 0.32
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: LOZNKRXXJGRBGK-YXDRJAMLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.59, ALogP 1.54, HBA 8, HBD 1, PSA 95.86, QED 0.48
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc(O)nnc1C
InChIKey: MIHVQBVMMNMKAK-VZUCSPMQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.3, ALogP 1.7, HBA 7, HBD 2, PSA 83.29, QED 0.64
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1
InChIKey: MWIJMKYOROBDTE-PCLIKHOPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.42, ALogP 5.32, HBA 6, HBD 0, PSA 73.92, QED 0.32
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12
InChIKey: KCKXYZOBGBJZEG-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.42, ALogP 4.26, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)nnc1nnnn12
InChIKey: MFYMBIZGFDNLPT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.6, ALogP 0.72, HBA 6, HBD 0, PSA 68.86, QED 0.54
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21
InChIKey: KARVXBYKRRJYIH-LBBNCXDASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.41, ALogP 3.42, HBA 4, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OC
InChIKey: GRCYQIMUVPKNDJ-CXUHLZMHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 5267 nM (pChEMBL 5.28000020980835)
Descriptors: MW 302.29, ALogP 2.45, HBA 7, HBD 1, PSA 98.88, QED 0.5
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: KIUHBHFVVQQALF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.5, ALogP 2.13, HBA 6, HBD 1, PSA 95.08, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: SKISOJWZTJARFS-RISVFMRFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): CC(C)/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: MWXYMRFSDRIXRJ-SUAYMTCYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 > 3937 nM (pChEMBL 5.40500020980835)
Descriptors: MW 375.48, ALogP 3.59, HBA 8, HBD 3, PSA 90.34, QED 0.48
Compound (SMILES): Cc1nn(C)c2sc(C(N)=O)cc12
InChIKey: GGDSNCJKPWDFQP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.25, ALogP 1.04, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cccc4ccccc34)c2c1
InChIKey: KMTOIKNAQOBOII-AFUMVMLFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.52, ALogP 4.95, HBA 5, HBD 1, PSA 63.58, QED 0.27
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(NC(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)cc3)nc12
InChIKey: OQSVYNYDHYYKJX-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 505.56, ALogP 2.6, HBA 6, HBD 3, PSA 147.48, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1
InChIKey: XBNSDTLFWKORGH-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.51, ALogP 3.75, HBA 8, HBD 3, PSA 126.97, QED 0.39
Compound (SMILES): CCOC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIKey: DJIOYGAIBLADNB-IWGRKNQJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.41, ALogP 4.19, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N\c1cccnc1
InChIKey: UPUCMBYGXHVCQK-SOFYXZRVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3091 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.02, ALogP 4.06, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ncnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: WZISGNDZZPSYRP-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.34, ALogP 2.93, HBA 7, HBD 4, PSA 128.71, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2sc3ccccc3c2O)cc1
InChIKey: UVKYTKNSZJEOEV-VCHYOVAHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.38, ALogP 3.38, HBA 5, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): Cc1cc(C(N)=O)n2nc(C(C)(C)C)cc2n1
InChIKey: BMKHCMLGQGVJTF-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 232.29, ALogP 1.43, HBA 4, HBD 1, PSA 73.28, QED 0.81
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/Cc1ccc(F)cc1
InChIKey: RHOVHTSGPYTOHP-QGMBQPNBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.05, ALogP 4.68, HBA 2, HBD 1, PSA 32.59, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O
InChIKey: UGDPYGKWIHHBMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.69, ALogP 3.48, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C\C(Br)=C\c1ccccc1
InChIKey: PQPYKRLDVAMWBH-STMIIKKGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.19, ALogP 1.65, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCCCCCCNC1=CC(=O)CC(c2ccccc2)C1
InChIKey: YQTNHZMIGYHPRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.43, ALogP 4.58, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1
InChIKey: WRZNQKSBJJKEBD-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.34, ALogP 4.86, HBA 3, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C(=CNc2cc(C(=O)c3ccccc3)ccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: XNYGLFHHASQTRH-VTNSRFBWSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 512.61, ALogP 6.08, HBA 7, HBD 2, PSA 112.9, QED 0.21
Compound (SMILES): Cn1cc(-c2ccccc2)c2nc(-c3ccncc3)cc(=O)n21
InChIKey: WLDOAHGSNVRGSC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.34, ALogP 2.76, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1
InChIKey: LRESELHEXSUQGE-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 420.45, ALogP 3.61, HBA 7, HBD 1, PSA 88.56, QED 0.54
Compound (SMILES): O=C(CC1SC(N/N=C/C=C/c2ccccc2)=NC1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZVFZCPZCPHBJJD-LVNKZZSMSA-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 447.35, ALogP 4.61, HBA 5, HBD 2, PSA 82.92, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2nccnc2Cl)cc1
InChIKey: IEBXVTKJNUUUJX-LZYBPNLTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.7, ALogP 2.58, HBA 5, HBD 1, PSA 59.4, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CCO)c5)cnc(N)c34)cc2F)c1
InChIKey: ORRHVRJUSPCILV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 502.58, ALogP 5.49, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): C=CCn1cc(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: LOOSKDKKDKXVDK-UDWIEESQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.38, ALogP 4.15, HBA 4, HBD 2, PSA 58, QED 0.33
Compound (SMILES): COc1ccc(CNc2cc(-c3c[nH]c4ncccc34)cc(F)n2)cc1
InChIKey: LSLPDHNUWRDOGC-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.38, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)c2sc3nc(-c4ccncc4)ccc3c2N)n1
InChIKey: GMDDDBPJXVXQKN-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.46, ALogP 3.96, HBA 7, HBD 2, PSA 93.79, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: WKQHWXDENFKTTR-OGLMXYFKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: VAZSWYMUYICMRR-AXIITOQOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.78, ALogP 2.61, HBA 6, HBD 3, PSA 151, QED 0.28
Compound (SMILES): Cc1ccc(NCc2ccc(-c3ccc(F)cc3)nc2)cc1
InChIKey: TUDIKYFSCUIAIT-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.36, ALogP 4.81, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccc2OC)cc1
InChIKey: MRNWDJJRHXLAQP-BUVRLJJBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.44, ALogP 3.72, HBA 5, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(CCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIKey: ZLLCVOJWNDZXIO-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.4, ALogP 4.34, HBA 4, HBD 3, PSA 82.7, QED 0.56
Compound (SMILES): Cc1sc(N/N=C/c2cccnc2)nc1-c1ccccc1
InChIKey: NWZDIMFJTSOHLT-WOJGMQOQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.38, ALogP 3.96, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1
InChIKey: YZXMSWHOSVYCEE-JFLMPSFJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.7, HBA 5, HBD 2, PSA 79.79, QED 0.34
Compound (SMILES): NC(=O)c1cc(Cl)cc2[nH]c(-c3ccc(C4CCCNC4)cc3F)nc12
InChIKey: UGHBIMSDMGHFIE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.83, ALogP 3.59, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CC/C(=N/Nc1cccc(C)c1)c1cnnc(SC)n1
InChIKey: HVKHQIXXQQKMIB-PDGQHHTCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 287.39, ALogP 3.13, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): Nc1ccccc1/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: LDOJKHMAROWIRC-RGVLZGJSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.76, ALogP 4.93, HBA 3, HBD 1, PSA 51.52, QED 0.55
Compound (SMILES): COc1ccc(C(=O)/C(C#N)=N/Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VWVVFKWZQCSTGM-XDJHFCHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.3, ALogP 2.78, HBA 7, HBD 1, PSA 117.62, QED 0.38
Compound (SMILES): CC(C)COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
InChIKey: DDDPTRGZLJPPQR-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.55, ALogP 4.46, HBA 8, HBD 2, PSA 97.46, QED 0.38
Compound (SMILES): CC(=O)OCCn1nc(-c2cccc(Br)c2)c2c(C(F)(F)F)cc(=O)[nH]c21
InChIKey: IXLOPQOCFOQEQN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.21, ALogP 3.74, HBA 5, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccccn1
InChIKey: GZJPBATWGXWPLE-LICLKQGHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1674 nM (pChEMBL 5.776000022888184)
Descriptors: MW 318.17, ALogP 3, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Oc1ccccc1/N=C/c1c(O)ccc2ccccc12
InChIKey: FMIVOPRNBGRDKP-WOJGMQOQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: RTQKMSZUENTPQJ-RAXLEYEMSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.79, ALogP 3.27, HBA 6, HBD 0, PSA 51.55, QED 0.65
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccs1
InChIKey: SQRGNULYEONVMB-HMMYKYKNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  32800 nM (pChEMBL 4.484000205993652)
Descriptors: MW 452.51, ALogP 3.12, HBA 8, HBD 2, PSA 142.21, QED 0.34
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]n(-c3ccccc3)c(=O)c12
InChIKey: QKSMEUJDXLNQJE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 1.32, HBA 3, HBD 2, PSA 70.65, QED 0.67
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: JAMPQIXPGFUGOH-RPPGKUMJSA-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 405.89, ALogP 4.8, HBA 6, HBD 0, PSA 57.23, QED 0.43
Compound (SMILES): CSc1ccc2nc3c(c(Cl)c2c1)CCNC3=O
InChIKey: FSWFKKQQSQHIRZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.76, ALogP 2.9, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIKey: PHMPEEGSCFCVTI-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 348.16, ALogP 3.12, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): Oc1ccc(-c2n[nH]c(Nc3cccc(Cl)c3)c2-c2ccc(O)cc2)cc1
InChIKey: KJVWCDAPVMWKLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 377.83, ALogP 5.55, HBA 4, HBD 4, PSA 81.17, QED 0.38
Compound (SMILES): NC(=O)Cn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: IJNGXROUMFEKDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.5, ALogP 3.92, HBA 7, HBD 3, PSA 128.5, QED 0.38
Compound (SMILES): CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1
InChIKey: JQJPIQDBZBRUTN-WYMLVPIESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3610 nM (pChEMBL 5.441999912261963)
Descriptors: MW 455.99, ALogP 7, HBA 4, HBD 0, PSA 28.6, QED 0.32
Compound (SMILES): NC1CCCCC1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: KOVKHYZLBGIDNN-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.39, ALogP 2.6, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: DJWJKGVSCQVWJU-LZYBPNLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): COCC#Cc1cccc2c1Cc1c(-c3cccs3)n[nH]c1-2
InChIKey: LDHYCINFJPCBRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.39, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): CCOc1ccc(N/N=C2\C(=O)Nn3c2nc2c(c3=O)CCCC2)cc1
InChIKey: YUEWLNJMCQFPCN-QNGOZBTKSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.38, ALogP 1.42, HBA 7, HBD 2, PSA 97.61, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1ccc(OC)cc1OC
InChIKey: NXYWNTLNDQUJIS-YBFXNURJSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.54, ALogP 2.43, HBA 11, HBD 1, PSA 142.49, QED 0.28
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(NCCN4CCCC4)n3)nc12
InChIKey: MEEDWVBLFZVSIA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.43, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(CO)ccc4F)cc3)c12
InChIKey: AYJBHLUSGLQYDG-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 391.41, ALogP 4.09, HBA 4, HBD 5, PSA 116.06, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: RHHKQOLQAYBWPZ-BYNJWEBRSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.48, ALogP 2.91, HBA 9, HBD 0, PSA 121.06, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1O
InChIKey: TTZKUJBTFDDKQH-UFFVCSGVSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 534.4, ALogP 2.95, HBA 8, HBD 3, PSA 146.4, QED 0.22
Compound (SMILES): COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1
InChIKey: RQJOPQQZOPXDDI-GDNBJRDFSA-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 275.33, ALogP 3.34, HBA 5, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCCCC1=O
InChIKey: ZBPPIUXRLFSMMW-PKNBQFBNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.29, ALogP 3.34, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1O
InChIKey: YZBWBTQCFVSRHZ-NGYBGAFCSA-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2C1c1cccs1
InChIKey: PQILMIYQAQZTME-HKWRFOASSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.59, ALogP 3.7, HBA 8, HBD 1, PSA 80.89, QED 0.43
Compound (SMILES): Cc1ccnc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: IPTSYCYNQJITNJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.34, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YWITWZUKNXWOSD-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1
InChIKey: TWIPWLJATQLORT-GZTJUZNOSA-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 282.13, ALogP 3.26, HBA 4, HBD 1, PSA 65.25, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: ADDQXEDWJOPRKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.38, ALogP 2.51, HBA 4, HBD 3, PSA 73.47, QED 0.81
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1
InChIKey: GDEJPGKNPRJNGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.43, ALogP 4.91, HBA 4, HBD 3, PSA 84.97, QED 0.47
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1CC#N
InChIKey: SAKSWJGBCYLXHW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 560.65, ALogP 6.2, HBA 7, HBD 2, PSA 95.85, QED 0.27
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ZXNLASQMBWLSGV-DEDYPNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92422 nM (pChEMBL 4.033999919891357)
Descriptors: MW 304.35, ALogP 4.02, HBA 3, HBD 1, PSA 54.6, QED 0.58
Compound (SMILES): NC(Cc1cccc2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: WZSVRUCBLPTNFX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.48, ALogP 4.31, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
InChIKey: PNECWIPEXQYNEW-ZMOGYAJESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.44, ALogP 3.63, HBA 7, HBD 3, PSA 143.16, QED 0.29
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1
InChIKey: VXKKMMKQCRPJRL-XDHOZWIPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  86350 nM (pChEMBL 4.064000129699707)
Descriptors: MW 306.32, ALogP 4.02, HBA 5, HBD 0, PSA 64.69, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: YBFDJQJJPQZLMR-LICLKQGHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 376.39, ALogP 2.53, HBA 7, HBD 2, PSA 122.93, QED 0.42
Compound (SMILES): NC(=S)N/N=C\c1c(OCc2ccccc2Cl)ccc2ccccc12
InChIKey: FDESLNIKQJPPOE-JJFYIABZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.88, ALogP 4.24, HBA 3, HBD 2, PSA 59.64, QED 0.4
Compound (SMILES): CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32
InChIKey: UTGYZGNKOLFHAP-HEHNFIMWSA-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 318.38, ALogP 4.06, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): COCCN(CCOC)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: MNEBTNXXCJJUOW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.85, ALogP 3.38, HBA 5, HBD 1, PSA 63.27, QED 0.62
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc2[nH]ncc2c1
InChIKey: YBEANOOHIPUWEE-FRKPEAEDSA-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  32080 nM (pChEMBL 4.49399995803833)
Descriptors: MW 316.16, ALogP 3.78, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: NUHAWFOVGGVMMF-IFRROFPPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4308.1 nM (pChEMBL 5.369999885559082)
Descriptors: MW 427.37, ALogP 1.73, HBA 10, HBD 4, PSA 172.34, QED 0.19
Compound (SMILES): N#Cc1ccc2c(c1)C(c1ccc3c(n1)CCCC3O)C(=O)N2
InChIKey: XZWVOUQIYLZUCJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.34, ALogP 2.41, HBA 4, HBD 2, PSA 86.01, QED 0.85
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1
InChIKey: WBEJUIIUYNERAB-WSDLNYQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.42, ALogP 2.06, HBA 10, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: UYGYYOIUVFMGKQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.84, ALogP 3.68, HBA 4, HBD 3, PSA 79.62, QED 0.62
Compound (SMILES): CN(C)/N=C/C=C1\CCC/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: VUJCEJMKLRRNEK-YTHFNOLASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.34, ALogP 3.58, HBA 3, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccccc1O
InChIKey: ZTXOENHTMNWVAG-CVKSISIWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 4.16, HBA 5, HBD 2, PSA 87.47, QED 0.41