lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2=C(c3cn(CCN4CCN(C)CC4)c4ccccc34)C(=O)NC2=O)c2occc2c1
InChIKey: DUCRRFRGHZZYNE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 484.56, ALogP 3.21, HBA 7, HBD 1, PSA 79.95, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1327.34
Compound (SMILES): Cn1nc(C(=O)NC2CCCC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: JBZSHFMYVGCDBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.48, ALogP 3.39, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2nnc(-c3ccccc3N)o2)n[nH]1
InChIKey: YQASQDJNFPPIDJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 284.28, ALogP 1.6, HBA 6, HBD 3, PSA 122.72, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccc2)nc1CNC(=O)c1nnc(-c2ccccc2N)o1
InChIKey: WGDGUAJSKDGBIU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.39, ALogP 2.14, HBA 8, HBD 2, PSA 124.75, QED 0.51
Compound (SMILES): CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RZXQBIKGWSLVEK-JCNLHEQBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase L419M mutant
Measurement: Kd = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.53, ALogP 5.68, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)c2nnc(-c3ccccc3N)o2)o1
InChIKey: TUQUKHDVJXUTDU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.3, ALogP 2.15, HBA 6, HBD 2, PSA 107.18, QED 0.71
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OC
InChIKey: NFQBNKYRVDDBSW-OUKQBFOZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 520.59, ALogP 4.23, HBA 8, HBD 2, PSA 128.95, QED 0.35
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccnc(N3CCOCC3)c2)o1
InChIKey: FZXOOOGXZLPISW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 380.41, ALogP 1.48, HBA 8, HBD 2, PSA 119.4, QED 0.64
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)N[C@H]2CCCCNC2=O)o1
InChIKey: ZVMAVSDSQVUXDS-NSHDSACASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 0.72, HBA 6, HBD 3, PSA 123.14, QED 0.72
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCN2CCNC2=O)o1
InChIKey: LNHKJDDPKZFUFK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.32, ALogP 0.07, HBA 6, HBD 3, PSA 126.38, QED 0.67
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC[C@H]1c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIKey: XDRMVDDOBVPELW-CYFREDJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.48, ALogP 5.69, HBA 4, HBD 1, PSA 47.92, QED 0.67
Compound (SMILES): CCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: VFFFBCOSXJNTAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 541.66, ALogP 4.74, HBA 9, HBD 1, PSA 97.64, QED 0.36
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(C)=O)CC4)c3n2)cc1
InChIKey: NNYPLMSOAFZNTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 478.56, ALogP 2.26, HBA 8, HBD 2, PSA 117.51, QED 0.59
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C/CCCCCCC(=O)O
InChIKey: CVIWLKCFJOISPD-FNORWQNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.51, ALogP 4.63, HBA 2, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): Nc1ncccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: YMVSLWCLCVAZAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 340.17, ALogP 2.77, HBA 5, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1cc(Cl)ccc1Cl
InChIKey: VPMCOUSNXWELHA-UHFFFAOYSA-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 325.15, ALogP 3.18, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: DBEDFMYUBYJWMI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 339.18, ALogP 3.37, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2cnco2)cc1
InChIKey: RFDMBKDDPYGLRV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.54, ALogP 5.48, HBA 7, HBD 1, PSA 85.09, QED 0.39
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: KTRDEDJKFRJUOH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 34420 nM (pChEMBL 4.460000038146973)
Descriptors: MW 405.24, ALogP 2.2, HBA 5, HBD 2, PSA 96.85, QED 0.68
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2F)c1-c1nc2ccccc2s1
InChIKey: RSBHGMVKNPRIKG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 438.96, ALogP 5.93, HBA 5, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Cc1nccc(-c2cccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)c2)n1
InChIKey: VJXRFGZIRQCRCY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 464.6, ALogP 5.59, HBA 7, HBD 1, PSA 84.84, QED 0.37
Compound (SMILES): COc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: VVADSJZSHIZJBJ-ZRURSIFKSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 414.44, ALogP -1.43, HBA 12, HBD 5, PSA 191.86, QED 0.32
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CCSCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(CCCOC)c1=O
InChIKey: PRRRSYLQMFKSEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.48, ALogP 1.86, HBA 8, HBD 1, PSA 95.05, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1CC(=O)NCCN(C)C
InChIKey: UTXKLVJJPSLQCP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 490.05, ALogP 3, HBA 6, HBD 3, PSA 99.49, QED 0.47
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CS[C@H]2CCNC2)O[C@H]1n1cnc2c(NCCc3ccc(-c4ccccc4)cc3)nc(Cl)nc21
InChIKey: AEYTZFNTFJDEFK-UXSDZZPMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.12, ALogP 3.52, HBA 10, HBD 4, PSA 117.35, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: BSMLWIGEXXNHOZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 445.55, ALogP 5.35, HBA 7, HBD 1, PSA 102.2, QED 0.33
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1-c1nc2ccccc2s1
InChIKey: UEUMSECHKKKKBR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.97, ALogP 6.81, HBA 5, HBD 1, PSA 59.06, QED 0.34
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2OC(F)(F)F)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: YJSHFVYHZMYBJH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.28, ALogP 3.38, HBA 8, HBD 2, PSA 146.41, QED 0.48
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(F)c1
InChIKey: PGJLDDSTPZUYTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.26, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(F)c1
InChIKey: SCCJHGWOIZMURL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C
InChIKey: ASRBKZHDORPEHO-KYJIWOQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 592.78, ALogP 2.8, HBA 8, HBD 2, PSA 134.35, QED 0.21
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: AKZIEFVYNBPYOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 519.56, ALogP 2.83, HBA 9, HBD 2, PSA 137.31, QED 0.23
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1-c1nc2ccccc2s1
InChIKey: ZJMAYRPPLWQIKW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 497.07, ALogP 7.45, HBA 5, HBD 1, PSA 59.06, QED 0.27
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(Cl)c2)cc(-c2ccco2)n1
InChIKey: LPLCYUODHCAGPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)ccc1F
InChIKey: KRARQHVLTYJHJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CO/N=C/c1cc2c(c(O)c1C(=O)O)-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(cc(O)c(C)c1O)C3=O
InChIKey: WJTSIEVRMOMWHU-YLKCYHHESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 519.46, ALogP 3.05, HBA 10, HBD 5, PSA 183.18, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: VAGVIWKTWXOXPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.35, ALogP 4.37, HBA 5, HBD 2, PSA 96.59, QED 0.51
Compound (SMILES): Cc1cc(CN2Cc3ccc(O)c(O)c3C2=O)ccc1F
InChIKey: RGHGVMXWTLTLOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.29, ALogP 2.7, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1c4ccccc4SC31)CC2
InChIKey: KXVXTZKLXRWGRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 579.59, ALogP 5.13, HBA 9, HBD 4, PSA 144.6, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3-c3ccccc3)c2)c1
InChIKey: GVIQKWLMPCWEFN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 <= 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.53, ALogP 4.7, HBA 5, HBD 2, PSA 76.38, QED 0.42
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NN4CCc5ccccc5C4)cc3)nc2n(CCCOC)c1=O
InChIKey: OWZKUWVVPFHDPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 532.6, ALogP 2.08, HBA 9, HBD 2, PSA 123.48, QED 0.3
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YCGSZLSXWAEOFI-QHFKPGMVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1168.46
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: IQNLJVSLHOBMFI-NCMGZMCBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1259.31
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3I)CSSC[C@@H](C(=O)N[C@@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PQBYEJZEYDBJRS-TUVMOMTISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1364.4
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](c2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: VXOSTMHPXIFNPI-AZLLWZGFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Agonist activity at human sst1 receptor expressed in Chinese hamster CCL39 cells by luciferase reporter gene assay relative to somatostatin-14
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1623.88
Compound (SMILES): CN(C)CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: PWKVECBFGMGWLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 497.48, ALogP 4.39, HBA 7, HBD 1, PSA 88.83, QED 0.38
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2C[C@H]1O
InChIKey: QFUCSEIKNTUPPA-GOSISDBHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: PUMRLCALOZDUIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 352.36, ALogP 4.1, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): CCN(CC)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: VWBONYFKEMSEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.01, ALogP 5.78, HBA 6, HBD 3, PSA 103.66, QED 0.24
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(Cl)c(F)cc1F
InChIKey: DYRMKKFFOISUPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.7, ALogP 3.19, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): COc1c(O)cc2oc(-c3cc(O)cc(O)c3)cc2c1CC(=O)C(C)C
InChIKey: WMDVTEYZKOEFEB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.37, ALogP 3.99, HBA 6, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIKey: MXSOVBSJSRYNER-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.39, ALogP 4.23, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: UGTRSOVFRMFZKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Cc1cccc(OC(c2cccnc2)C2CCNCC2)c1C
InChIKey: ILOAMTJMRVQTSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 296.41, ALogP 3.82, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Br)c(Cl)c1
InChIKey: MOSJOMSOHFJKFF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 485.84, ALogP 6.24, HBA 5, HBD 1, PSA 59.06, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCCC(=O)Nc2ccccc2N)NC(=O)CNC1=O
InChIKey: XXFDYEZSIIHQDI-ROUUACIJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 531.62, ALogP -1.36, HBA 7, HBD 9, PSA 233.42, QED 0.07
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1F
InChIKey: VTZMBPXNIGEOGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: XSLRDELRVIJSAN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 423.94, ALogP 5.65, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC(CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1)c1ccccc1
InChIKey: FLABEIHNLMJFOH-OIPYLKGRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 340.47, ALogP 5.66, HBA 2, HBD 1, PSA 24.39, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: TVXVTMKBUKGGGK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 5.04, HBA 7, HBD 1, PSA 102.2, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ROGJKLXFRUDIER-UDKWCLLRSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43428
Assay: Inhibition of rat liver glucose-6-phosphatase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 342.78, ALogP 0.15, HBA 6, HBD 4, PSA 107.22, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PCQTVJXNLYAPQD-HXEHUVJKSA-N
Target: Glucose-6-phosphatase catalytic subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43428
Assay: Inhibition of rat liver glucose-6-phosphatase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 308.33, ALogP -0.5, HBA 6, HBD 4, PSA 107.22, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)Nc2ccccc2N)cc1
InChIKey: QGJAXQRDBPWXDD-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 453.55, ALogP 1.08, HBA 5, HBD 7, PSA 175.22, QED 0.12
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GJEWBKDDMWKSAV-YDPTYEFTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 652.8, ALogP 3.1, HBA 6, HBD 5, PSA 162.73, QED 0.16
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OCCNCCCO)ncc1Cl
InChIKey: PDBSVKGBFGGUGD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.97, ALogP 3.03, HBA 5, HBD 3, PSA 83.48, QED 0.51
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(N2CCNCC2)c1Cl
InChIKey: VGSCCXHEFUGWKB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 388.94, ALogP 3.09, HBA 4, HBD 2, PSA 57.26, QED 0.83
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: SZRYMMKXTGVKTD-KRCBVYEFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 839.87, ALogP -0.04, HBA 10, HBD 9, PSA 298.44, QED 0.13
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](c2ccc(OP(=O)(O)O)cc2)NC(=O)[C@@H](N)CCCCNC1=O
InChIKey: SZFCMVWIDWVDNT-WMIMKTLMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 695.71, ALogP -0.74, HBA 9, HBD 9, PSA 281.37, QED 0.17
Compound (SMILES): Fc1cccc(CNC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1
InChIKey: IIZMNLPJUHGQIJ-OYRHEFFESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.42, ALogP 4.36, HBA 3, HBD 2, PSA 36.42, QED 0.74
Compound (SMILES): Clc1cccc(OC(c2cccnc2)[C@H]2CCCNC2)c1Cl
InChIKey: RILKVQPDTVTHBN-CWQZNGJJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccc(Br)cc34)-c3c2ccnc3Cl)cc1
InChIKey: FNXISRZAOACOSB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.78, ALogP 5.96, HBA 3, HBD 2, PSA 52.15, QED 0.36
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: MARLTZRHLVAOFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 359.21, ALogP 2.59, HBA 4, HBD 2, PSA 77.84, QED 0.28
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cccs3)nc2n(CCCOC)c1=O
InChIKey: OBRVOWCZMFMSMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 334.4, ALogP 1.67, HBA 7, HBD 1, PSA 81.91, QED 0.7
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc[nH]3)nc2n(CCCOC)c1=O
InChIKey: OJAVXLNLLQMITF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.35, ALogP 0.94, HBA 6, HBD 2, PSA 97.7, QED 0.66
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChIKey: VKURVCNKVWKGLX-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant EPAC2 (unknown origin) assessed 8-NBD-cAMP substrate fluorescence intensity by substrate competing assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 279.32, ALogP 1.84, HBA 5, HBD 4, PSA 118.44, QED 0.5
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QDXZELQVIKYYEQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.59, ALogP 7.51, HBA 5, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): O=C(NCC1CCCCC1)c1c(Cl)ccc2ncccc12
InChIKey: ITRDTWBRIGTAOE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 302.81, ALogP 4.2, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCCOC)c1=O
InChIKey: ABIXUHSEHFCQMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.4, ALogP 2, HBA 6, HBD 1, PSA 81.91, QED 0.67
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc[nH]3)nc2n(CCCOC)c1=O
InChIKey: JOYKULOTNFAOOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.38, ALogP 1.33, HBA 6, HBD 2, PSA 97.7, QED 0.64
Compound (SMILES): CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O
InChIKey: YLTJAIDCLNBPHP-CXUHLZMHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 296.32, ALogP 1.42, HBA 6, HBD 2, PSA 100.98, QED 0.33
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)c1-c1nc2ccccc2s1
InChIKey: UJPDPAGWXRMEKU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.97, ALogP 5.79, HBA 5, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CC(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1
InChIKey: OSYLNBLYJPTPGS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 <= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 428.92, ALogP 4, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN(C)C)cc1Cl
InChIKey: HHHRTHAUTLVXEZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.36, ALogP 4.48, HBA 4, HBD 0, PSA 54.45, QED 0.43
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCOCC2)cc1Cl
InChIKey: FVKMPWOIKCBTKD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.4, ALogP 4.25, HBA 5, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: KQSXADQQPBUVSR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.4, ALogP 3.42, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
InChIKey: SWSWTYDWMFMKAF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.31, ALogP 4.04, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OC1CCOC1
InChIKey: YFPGZZRWTYUBTB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 442.93, ALogP 4.13, HBA 8, HBD 0, PSA 70.76, QED 0.59
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)c(Cl)c1
InChIKey: KRHOGWJSAPPEKV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.4, ALogP 3.35, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1
InChIKey: WNAPNFPSJCTVQN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.54, ALogP 3.89, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CC2C)c(C)c1
InChIKey: NCVFXEZVQBNROF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.54, ALogP 3.93, HBA 4, HBD 0, PSA 54.22, QED 0.36
Compound (SMILES): Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: XZCPGLYOPFIZBL-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.51, ALogP 2.07, HBA 8, HBD 5, PSA 175.47, QED 0.34
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-ZJWBFHOUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCC(N)=O)c3)cc2c2c1ncn2C
InChIKey: UIQXGRWIXZNVST-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 2.04, HBA 6, HBD 4, PSA 130.72, QED 0.37
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC1CCCC1
InChIKey: ZXEJWPWMSJXNCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.54, ALogP 4.64, HBA 8, HBD 0, PSA 70.76, QED 0.56
Compound (SMILES): COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)ccc1C(=O)Nc1cccc2cccnc12
InChIKey: KJEOBZFTMXXHTJ-NLZGTENKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 439.47, ALogP 3.81, HBA 5, HBD 1, PSA 88.6, QED 0.49
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OCC4CC4)c2)CS3)c1
InChIKey: LVNBHNLIFRJJLL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.54, ALogP 4.12, HBA 9, HBD 0, PSA 79.99, QED 0.51
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(Cl)ccc4n2)CC1)O3
InChIKey: OEVHERIIGGKABX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.97, ALogP 4.71, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): CC(c1nccn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XHUDHUJYLCGFAN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.3, ALogP 5.37, HBA 4, HBD 0, PSA 44.85, QED 0.59
Compound (SMILES): Cc1nnc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)o1
InChIKey: QIJJYGUDEMYDMJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.27, ALogP 5.32, HBA 5, HBD 0, PSA 65.95, QED 0.59
Compound (SMILES): Cc1ccnc2c(NC(=O)[C@H]3CC[C@H](N4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)CC3)cccc12
InChIKey: YRGQAVAKRGMMAR-MJNMERRXSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 3.85, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OC
InChIKey: JLSVCLDNXDGEKH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.41, ALogP 3.46, HBA 7, HBD 0, PSA 61.53, QED 0.7
Compound (SMILES): CCCCCCOc1cc(C)c(C(=O)CCN2CC2C)c(C)c1
InChIKey: WGCCZKHMIDCARA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.47, ALogP 4.54, HBA 3, HBD 0, PSA 29.31, QED 0.36
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C(N)=O)ccc4n2)CC1)O3
InChIKey: XLBQSSZFTNCULY-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 469.55, ALogP 3.15, HBA 7, HBD 1, PSA 93.81, QED 0.49
Compound (SMILES): CC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: CMUVJBVOPCAVHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.29, ALogP 4.76, HBA 5, HBD 0, PSA 57.74, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCCC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: IPUJCEBFTDHXQV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.56, ALogP 4.91, HBA 7, HBD 1, PSA 94.59, QED 0.54
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC1CCCC1
InChIKey: RFHKNSOESWHOCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.51, ALogP 5.65, HBA 7, HBD 0, PSA 61.53, QED 0.48
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)C[C@H]1C)O3
InChIKey: SCHNMRACMXDCIP-KNQAVFIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 465.56, ALogP 4.31, HBA 7, HBD 0, PSA 74.51, QED 0.45
Compound (SMILES): COc1ccc(CCn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: IYCHVGAWBULNOX-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.53, ALogP 0.61, HBA 9, HBD 4, PSA 149.28, QED 0.18
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1
InChIKey: WDKRRLOQDUKDIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 277.41, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCCCOc1cc(C)ccc1C(=O)CCN(C)C
InChIKey: LLHYRCMSGOIBAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.43, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48