lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: GGQJXCQBBONZFX-IWVLMIASSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.87, ALogP 0.22, HBA 9, HBD 6, PSA 181.62, QED 0.32
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl
InChIKey: NZDMFGKECODQRY-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 23934.1 nM (pChEMBL 4.619999885559082)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-DEOSSOPVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-5) subtype
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KNJKRQXCFJCQHC-IDRHMUJXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity of compound on agonist stimulated [35S]GTP-gamma-S binding on delta-opioid receptor
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: IWBJJCOKGLUQIZ-HQKKAZOISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin) assessed as suppression of synaptosomal uptake of serotonin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPSIRBXGBCWYRP-ZVHZXABRSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 472.47, ALogP 4.43, HBA 11, HBD 4, PSA 159.72, QED 0.16
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: AOLPNACEJPNORF-IOBCGFDPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 768.95
Compound (SMILES): C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CCC2=O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CCC2=O
InChIKey: XYYYIKGTCDHCLS-OYNKKDFWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against human 5-alpha Reductase-1 expressed in DU-145 cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 542.72
Compound (SMILES): C[C@]12CC=C3C4=C(CCC3[C@@H]1CCC2=O)NCCC4=O.C[C@]12CCC3=C(CCC4=C3C(=O)CCN4)[C@@H]1CCC2=O
InChIKey: DJEYGWAYDUMQDJ-ZYYYDXMESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against human 5-alpha Reductase-1 expressed in DU-145 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.72
Compound (SMILES): Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PGXQNHGXDFCMOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 265.28, ALogP 1.49, HBA 6, HBD 2, PSA 98.3, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: RUQMPILTACLXOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4c(c3)OCO4)c12
InChIKey: ZPULZIKXLVCVFG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 255.24, ALogP 1.33, HBA 6, HBD 2, PSA 98.94, QED 0.68
Compound (SMILES): Cn1nc(-c2cc3ccccc3s2)c2c(N)ncnc21
InChIKey: XWPGTERWQLQPCG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 281.34, ALogP 2.83, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: SXEBHIMOUHBBOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.67, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): O=c1[nH]nnc2sc3c(c12)CCCC3
InChIKey: GTRWBCRNNYLZNQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 207.26, ALogP 1.26, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of Lck in the presence of 50uM ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2
InChIKey: TZUYDLKHNQUNKS-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of recombinant HuR RRM1/RRM2 domain assessed as protein interaction with TMR-labeled A/U-rich element of IL-2 by confocal fluctuation spectroscopy
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.22, ALogP 2.13, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCN(CC)C(=S)SC(C)C(=O)c1cc(Br)ccc1O
InChIKey: HVRHCSIDVDSPOZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 10219 nM (pChEMBL 4.989999771118164)
Descriptors: MW 376.34, ALogP 4.09, HBA 4, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN1CCCN=C1/C=C/c1cccc(O)c1
InChIKey: VRYKTHBAWRESFI-VOTSOKGWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 216.28, ALogP 2.14, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccccc3)c12
InChIKey: JPWZTNIDHIJKIS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: OXCDRCGLQPSXNL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1
InChIKey: YWFCZWIMKXLKJY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1ccccc1-c1n[nH]c2ncnc(N)c12
InChIKey: CPMNKRVPHIWHLU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1C
InChIKey: AOJDXERKDPWWFJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 239.28, ALogP 2.22, HBA 4, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: SODYJCMOYUIBII-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.34, ALogP 2.9, HBA 4, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21
InChIKey: KLQFKOVDEHUNHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(O)c3)c12
InChIKey: PHHVQWRVIMNMHB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): NS(=O)(=O)C#Cc1ccccc1
InChIKey: ZZUZYEMRHCMVTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 20749.1 nM (pChEMBL 4.679999828338623)
Descriptors: MW 181.22, ALogP 0.28, HBA 2, HBD 1, PSA 60.16, QED 0.58
Compound (SMILES): CC(C)n1cc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: NIQJRFJYORDEIO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 268.32, ALogP 2.97, HBA 5, HBD 2, PSA 76.96, QED 0.75
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: ZTWYTYUOHYGWSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.25, ALogP 1.62, HBA 5, HBD 3, PSA 100.71, QED 0.6
Compound (SMILES): Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: GRWJFKQBVQNWQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 255.28, ALogP 1.63, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: MFRGGAROFRXKRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.15, ALogP 2.08, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): COc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: QPZURRPXZSPBJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: DINPOPQNCDTVPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 271.28, ALogP 1.33, HBA 7, HBD 2, PSA 99.08, QED 0.73
Compound (SMILES): CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: BKPFVUCQPXAMRL-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 661.66, ALogP 2.92, HBA 9, HBD 4, PSA 200.08, QED 0.12
Compound (SMILES): Cl.Cn1c(=O)[nH]c2c([nH]c(=O)n2C)c1=N
InChIKey: QNNJWRQCDFPIQY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 195.18, ALogP -1.63, HBA 5, HBD 3, PSA 99.43, QED 0.47
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIKey: LLGDPTDZOVKFDU-XUHJSTDZSA-N
Target: Cathepsin E (SINGLE PROTEIN), Mus musculus
UniProt: P70269
Assay: Inhibition of mouse recombinant cathepsin E by fluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 869.84, ALogP 6.3, HBA 11, HBD 4, PSA 198.38, QED 0.14
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccccc3O)c12
InChIKey: SPCDTCWCGHTEOV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): Nc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: LYIJURYCZAIAPJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.54
Compound (SMILES): Nc1cccc(-c2n[nH]c3ncnc(N)c23)c1
InChIKey: VKOYIBJFFMYOHB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.54
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: RVPXAELUZDRFLN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.23, ALogP 1.51, HBA 6, HBD 2, PSA 123.62, QED 0.53
Compound (SMILES): NNc1nc2ccc(F)cc2s1
InChIKey: QODXZESJVXQCSC-UHFFFAOYSA-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 183.21, ALogP 1.72, HBA 4, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c12
InChIKey: LAMQNMITGABMLJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.23, ALogP 1.51, HBA 6, HBD 2, PSA 123.62, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2cccnc2)c2c(N)ncnc21
InChIKey: ZGFXAJBFDCMHTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 254.3, ALogP 2.05, HBA 6, HBD 1, PSA 82.51, QED 0.76
Compound (SMILES): CC(C)n1nc(-c2cncnc2)c2c(N)ncnc21
InChIKey: UAKWDILRCZKWFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.29, ALogP 1.45, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): NNc1nc2ccc(Cl)cc2s1
InChIKey: JBAIRAQEQLLZMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KQTBMWSEIIBSGS-KDWADUSMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 609.77, ALogP 3.26, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KQTBMWSEIIBSGS-SLHNNEBYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 305.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 609.77, ALogP 3.26, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: BOOCCBUATVVXCL-FCHANPDASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of fluorescent SM5F peptide from His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 573.74, ALogP 2.54, HBA 5, HBD 4, PSA 119.64, QED 0.39
Compound (SMILES): CC(C)n1nc(-c2cc(C=O)co2)c2c(N)ncnc21
InChIKey: CDJSZJDGHKEHCW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 271.28, ALogP 2.06, HBA 7, HBD 1, PSA 99.83, QED 0.73
Compound (SMILES): Nc1ncnc2[nH]nc(C3CCc4ccccc4C3)c12
InChIKey: VTESNCUIXXLASG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 265.32, ALogP 2.21, HBA 4, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4ccccc4c3)c12
InChIKey: LQRSFPTVTRTRMP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): NNc1nc2c(Cl)cccc2s1
InChIKey: VATAQQYXLCOZEX-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-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 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: LVOBTCONHRNJJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.47, ALogP 4.01, HBA 8, HBD 2, PSA 117.18, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1
InChIKey: ICPHLXAHKNXIGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.39, ALogP 3.62, HBA 8, HBD 2, PSA 115.88, QED 0.47
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1F
InChIKey: MNJNKKYCZKBVRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 301.33, ALogP 2.8, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: ZBTLTVIYBHYEHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.75, ALogP 3.02, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N
InChIKey: JDOVRLNHIYWZKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.35, ALogP 2.25, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO
InChIKey: KAANTKMOHHINMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 356.43, ALogP 2.46, HBA 8, HBD 3, PSA 111.11, QED 0.62
Compound (SMILES): Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: ZHBTZVAVYLOIKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.36, ALogP 2.48, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): C=CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: STUXLJREBRDEOX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.35, ALogP 3.41, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: CBWWAMHIIZVQTP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.37, ALogP 3.81, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3occc3c2)c2c(N)ncnc21
InChIKey: AULCRCVNIWNUTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 293.33, ALogP 3.4, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3occc3c1)nn2C1CCCC1
InChIKey: IVPZQVJSLCFTTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.37, ALogP 3.94, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3nonc3c2)c2c(N)ncnc21
InChIKey: CYKWMIZUFXPHFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.31, ALogP 2.19, HBA 8, HBD 1, PSA 108.54, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C)nnn4-5)CC3)cccc2n1
InChIKey: FFCUBEJNESQWBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1cn2c(n1)COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: HEHHNIMMUJHLIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.56, ALogP 4.29, HBA 6, HBD 0, PSA 46.42, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C)c(C)n4-5)CC3)cccc2n1
InChIKey: VGJMSZYBBPAAOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.59, ALogP 4.6, HBA 6, HBD 0, PSA 46.42, QED 0.45
Compound (SMILES): CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: ZLMVXCGWUJXFNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-SSDOTTSWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-ZETCQYMHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1
InChIKey: VEORWCZDRQSGJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.76, ALogP 3.16, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N
InChIKey: ZTQOHJNXDAUMOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.39, ALogP 2.78, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cccc(CO)c2)c2c(N)ncnc21
InChIKey: ONSFTNRYQCNAAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 283.34, ALogP 2.15, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21
InChIKey: LQUXOZIJMPWQAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C1CCCC1
InChIKey: UHEDHNITFXEDER-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 329.41, ALogP 4.34, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2Cc1ccccc1
InChIKey: KBISPTKNKNERJS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.41, ALogP 4.28, HBA 5, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c2c(N)ncnc21
InChIKey: DUQGHTXMYYQABR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.33, ALogP 1.83, HBA 6, HBD 3, PSA 118.27, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21
InChIKey: LNWUSIFVARIMOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.35, ALogP 2.59, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChIKey: LMVAHLFZGWUGNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.35, ALogP 2.43, HBA 7, HBD 1, PSA 88.08, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21
InChIKey: XJDKPLZUXCIMIS-HMMYKYKNSA-N
Target: Dual specificity protein phosphatase (SINGLE PROTEIN), Danio rerio
UniProt: Q7T2L8
Assay: Inhibition of Dusp6 in (Tg(Dusp6:d2EGFP)pt6) transgenic Zebrafish assessed as activation of FGF signaling treated at 24 hours post fertilization and measured after 6 hrs post dose by d2EGFP fluorescence based assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 317.43, ALogP 4.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnnn4-5)CC3)cccc2n1
InChIKey: SBDOPCIVOPZGMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.51, ALogP 2.78, HBA 8, HBD 0, PSA 72.2, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: ULXBTCAXCQWKDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.6, ALogP 4.16, HBA 8, HBD 0, PSA 72.72, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C(F)(F)F)cn4-5)CC3)cccc2n1
InChIKey: SKGSBVPKDPLIEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.53, ALogP 5, HBA 6, HBD 0, PSA 46.42, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1
InChIKey: MKKLXKXAAUILMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 425.54, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChIKey: FQNKTJPBXAZUGC-UHFFFAOYSA-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 313.35, ALogP 3.17, HBA 4, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccn3ccnc3c1)nn2C1CCCC1
InChIKey: DTUMIKLOEHJGJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.37, ALogP 2.84, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCCC1
InChIKey: UDUPSRWUDACGIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 329.79, ALogP 3.55, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: UBJGLXSFXKIIFY-SECBINFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.78, ALogP 1.97, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@H]1CCOC1
InChIKey: COAQRADEUYYCDG-VIFPVBQESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(CC#N)cc2)c2c(N)ncnc21
InChIKey: PJWDSDGNSMGWKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21
InChIKey: YNOUNHICEHQLNM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 278.32, ALogP 2.53, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(C#N)c2)c2c(N)ncnc21
InChIKey: VMZGXVLGNHMKLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ncccc3c1)nn2C1CCCC1
InChIKey: DBZCDBKTCUKQPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2n1
InChIKey: ZNUODSNRAGKDRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(Cl)ccc3c2)c2c(N)ncnc21
InChIKey: QFUHCUNJMQVKME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 338.8, ALogP 3.86, HBA 6, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): CC(C)n1nc(-c2cc3cc(C=O)ccc3s2)c2c(N)ncnc21
InChIKey: JDRPVJJOYKLLFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): CC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: PUOXMWOHHZDZBP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.57, ALogP 4.19, HBA 7, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: QUHVYHRTOAXCMZ-RUMWWMSVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.62, ALogP 4.36, HBA 8, HBD 0, PSA 68.01, QED 0.29
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1
InChIKey: LMIGPJJYYRXPJA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: WFSLJOPRIJSOJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.54, ALogP 4.15, HBA 9, HBD 2, PSA 124.74, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: COAQRADEUYYCDG-SECBINFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
InChIKey: IBSCAHNKEHRFKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 344.81, ALogP 2.19, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNC1
InChIKey: YJNVZAXZUDOAAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.81, ALogP 2.04, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)c(F)c2)c2c(N)ncnc21
InChIKey: KKPLVYMQNDOYMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)nc2)c2c(N)ncnc21
InChIKey: UMZSNSKPDRINJC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 279.31, ALogP 1.92, HBA 7, HBD 1, PSA 106.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: GZMVQSNFLJUEMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc3nccnc3c2)c2c(N)ncnc21
InChIKey: AGEIBLLCZVGHLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.35, ALogP 2.6, HBA 7, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cnc3nccnc3c2)c2c(N)ncnc21
InChIKey: OLYMWYHESNHWOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 306.33, ALogP 1.99, HBA 8, HBD 1, PSA 108.29, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3nc[nH]c(=O)c3c2)c2c(N)ncnc21
InChIKey: QVFCDPRQRUAFKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.34, ALogP 1.89, HBA 7, HBD 2, PSA 115.37, QED 0.58