lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Cl)c1CO)C(F)F
InChIKey: ZGPRABWLSORYPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made in growth medium from 500×DMSO stocks, and 20 μL of those 10× stocks were added to each well to make final concentrations as follows (μM): 20, 6.67, 2.22, 0.74, 0.25, 0.082, 0.027, 0.009, 0.003, 0.001, and 0. Each concentration had duplicated wells. About 20 hours later, medium was removed by suction and each well was supplied with 180 μL of growth medium. About 20 μl freshly-made 10× compound stocks were added to each well. About 24 hours later, cell culture medium was removed for the determination of VEGFA concentration using an ELISA kit purchased from R&D systems by following the manufacturer's suggested method. The EC50 was calculated by GraphPad Prism using the dose-response-inhibition (four parameter) equation. The cell seeded plate was then subjected to CellTiter-Glo luminescence cell viability assay (Promega) by adding 50 μL of Celltiter Glo reagent into each well and shaking the plate for 8 minutes at 550 rpm (Thermomixer R, Eppendorf) then read luminescence signal in plate reader (3 second delay, 0.5 second/well integration time, Synergy 2 multi Detection Microplate reader) immediately.
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.19, ALogP 4.41, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): Cn1cc(/C=C2/CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc([N+](=O)[O-])ccc21
InChIKey: LWIQJWIQVPZBME-QPEQYQDCSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.43, ALogP 2.74, HBA 8, HBD 1, PSA 120.9, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)n1)C(C)C
InChIKey: BHYDCGDLSPFYIZ-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.63, ALogP 2.57, HBA 8, HBD 3, PSA 129.73, QED 0.32
Compound (SMILES): Cn1cccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)c1=O
InChIKey: ZULSMIQPZXUJHT-FBSWEULCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GGHQSOZWTNKBHK-GRKSIORSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 1597.89
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1ccccc1
InChIKey: KCHQKPAJDQOEDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.29, ALogP 4.9, HBA 4, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CN1CCC[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: DYLXDNUFGKZZOW-SSPYTLHUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.55, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: DWFOJNYGEYNYIL-KRWDZBQOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1OC
InChIKey: NUBAJJCSZFAXDA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: UDRACXACDCFKNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 355.87, ALogP 3.11, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3cccc4ccccc34)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UGWCMNZLMGJTJS-IBEHDNSVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.37, ALogP 0.14, HBA 7, HBD 5, PSA 131.72, QED 0.45
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: OQPQFDKSUXFQMD-ZVBGSRNCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3837.7 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.44, ALogP 0.33, HBA 8, HBD 2, PSA 148.46, QED 0.45
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCCc2ccccc2)c1
InChIKey: JYJNRUFKUMSRIN-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 1 hr by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.49, ALogP 0.04, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(C)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: QJPFCTWXHGWXDA-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 465.52, ALogP 3.64, HBA 9, HBD 2, PSA 110.72, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1cc(Cl)ccc12
InChIKey: UTSIKBYTCMVQGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CC(OC(=O)N1C[C@@H]2[C@@H](CNC(=O)c3ccc4[nH]c(=O)oc4c3)[C@@H]2C1)c1cc(Cl)cc(Cl)c1
InChIKey: AYURWUHOPSEJRZ-ZYUWAXPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 490.34, ALogP 4.23, HBA 5, HBD 2, PSA 104.64, QED 0.56
Compound (SMILES): C[C@H](COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cc1nc(NC(=O)C2(N)CC2)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: WVKFUEFQRMFFMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.97, ALogP 3.4, HBA 7, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: QNSTUIKLLVACSV-PUIZYEDGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) at 30 degC by ITC method
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 900.94, ALogP -1.96, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1
InChIKey: QLYDQQVNJKMVGM-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.51, ALogP 3.57, HBA 5, HBD 3, PSA 126.26, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4sccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: SSCZLDQHRWXOJO-IBGZPJMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.6, ALogP 4.18, HBA 7, HBD 3, PSA 117.09, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-KXEQMSFWSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1111.32
Compound (SMILES): O=C(N[C@@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: OEYJHFKEPKPMGP-NRPADANISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.3, ALogP 0.21, HBA 6, HBD 2, PSA 106.98, QED 0.59
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(C#N)c(N3CCC4(CCNC4=O)CC3)c2[nH]1
InChIKey: USIFVUPEAZENII-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.37, ALogP 2.87, HBA 4, HBD 2, PSA 84.81, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)cc1C
InChIKey: AJMKQHBCAXBYKM-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 6787 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.47, ALogP 4.4, HBA 5, HBD 0, PSA 47.73, QED 0.64
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)CC2
InChIKey: FKTRRXZUNCKQOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 276.34, ALogP 3.41, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: HRURMUJQOQRMOO-RPBOFIJWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 404.6, ALogP 3.87, HBA 4, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): COc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: RNQSYWWRXUJHPF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cell membranes
Measurement: Ki = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 296.37, ALogP 2.38, HBA 5, HBD 2, PSA 49.42, QED 0.91
Compound (SMILES): O=C(O)c1cc2ccccc2n1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QDHAZAAJSGGQDF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL1 (unknown origin) assessed as inhibition of Mcl1-FAMbid protein-protein interaction after 1 min by fluorescence polarization assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.89, ALogP 4.81, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)C(C)C
InChIKey: PMHQUCXQXITYKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 626.8, ALogP 4.26, HBA 9, HBD 0, PSA 91.34, QED 0.33
Compound (SMILES): C=CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: KMBXWUNECGFGKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 276.22
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@@H](O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: GSTDYYUWLONXFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): Cc1ccc(C#CCN)cn1.Cl.Cl
InChIKey: XSOLMLPFLBXDME-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cccc(F)c2)CCC1
InChIKey: KZXKXJOTDBVCDP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.48, ALogP 4.48, HBA 4, HBD 3, PSA 103.95, QED 0.39
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CMWVHISUPWZMIU-BKMJKUGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin)
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): C#CCN(C)CCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: WLKYFXQQUPOJKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.49, ALogP 1.47, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(Cl)c3)n(-c3ccccc3)c(=O)c12
InChIKey: WPVMCUDYRVHFCF-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.95, ALogP 4.36, HBA 9, HBD 3, PSA 123.36, QED 0.34
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)c1O
InChIKey: WKNXXWJPLASOPL-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: GMAYPWWESXPGOW-UTRXZUIZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 931.11, ALogP -2.22, HBA 11, HBD 11, PSA 323.37, QED 0.06
Compound (SMILES): Cc1oc(-c2ccco2)nc1CN(C)C[C@@H]1Cc2ccccc2O1
InChIKey: NVGPCGUJNQAMPN-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 5698 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.38, ALogP 3.68, HBA 5, HBD 0, PSA 51.64, QED 0.72
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
InChIKey: WAFOMEMJHRHUEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.27, ALogP 3.38, HBA 5, HBD 1, PSA 93.58, QED 0.44
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(CO)nc5)cc4c32)C1
InChIKey: PDLOYXRSVYYOBX-GASCZTMLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.43, ALogP 2.93, HBA 7, HBD 1, PSA 82.17, QED 0.56
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(C(C)(C)C)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: QIYGPZYLRAIWCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.65, ALogP 5.45, HBA 6, HBD 1, PSA 65.77, QED 0.33
Compound (SMILES): FC1(F)CCC(NC/C=C\CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: UOJYAHYPXYXUMQ-DKGWXTDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.65, ALogP 5.2, HBA 4, HBD 2, PSA 40.19, QED 0.51
Compound (SMILES): CN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
InChIKey: ALNFSUQOFOIILW-GNGXNYHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 507.67, ALogP 6.71, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CC1
InChIKey: NVQQPOVAPJFBOD-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.56, ALogP 3.2, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(-c5ccccc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: JIWLBMMRHHWXRO-GUTWKURUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 688.18, ALogP 6.5, HBA 11, HBD 0, PSA 135.91, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NBLCLZPBQVBPCT-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1197.41
Compound (SMILES): CC1(NC(=O)c2nn(-c3c[n+]([O-])ccn3)c3c2C[C@@H]2C[C@H]32)CC1
InChIKey: DNXVUTQUJANOJO-UWVGGRQHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 311.35, ALogP 0.84, HBA 5, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: GBQCNXBVFXUOFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.34, ALogP 4.56, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCc1ccccc1
InChIKey: FVHOPUGWGWZQLZ-XKIFMCPMSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1243.48
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)OC)c1
InChIKey: IIZRLNOBXIGZFR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human GST-tagged SHP1 (244 to 570 residues) expressed in Escherichia coli BL21-CondenPlus (DE3) using pNNP as substrate
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.58, ALogP 3.36, HBA 8, HBD 3, PSA 141.29, QED 0.37
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCNC(C)(C)C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: PVMUMRMBUONXEY-QPPBQGQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-MRVPVSSYSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: TZTOLTZFZRGXBD-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumulation after 60 mins in presence of myo-[2-3H(N)]inositol by scintillation proximity assay
Measurement: EC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1179.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4ccccc43)nc2N1C1CCCC1
InChIKey: CRUHGKWTRGGZNA-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.48, ALogP 3.92, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): COc1cc(-c2cnc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)c(F)cn1.[Na+]
InChIKey: QSMRKLTZLCXLDP-XKFLXLJESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.51, ALogP 5.71, HBA 5, HBD 1, PSA 81.54, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: ZMSLVSDECFRUFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 279.35, ALogP 2.99, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: ZYQFBUDBCMFSCE-FTJBHMTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.64, ALogP 3.11, HBA 5, HBD 1, PSA 34.64, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccc(OCCc3ccccc3)c2)N=C2SCCCN12
InChIKey: XEFOIRYCPYDGGP-CYVLTUHYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 3.98, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FPHUPMAOUFPYAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 414.74, ALogP 4.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)s1
InChIKey: PBTTXCSQTZVTDM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.35, ALogP 2.73, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2coc3ccccc23)C(=O)O1
InChIKey: PKUWFMAWUYFHHA-MDWZMJQESA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: PEVBGYRTATYALM-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JUGZPBNQEQTHMX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in CHO cell membranes assessed as inhibition of OT-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.73, ALogP 1.87, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]
InChIKey: RYYFJYUUBLAVKS-PDUGTDTCSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at recombinant rat GPR40 expressed in CHOK1 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: HZABZKYZDQPWMV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx preincubated for 30 mins prior to ATP-stimulation by calcium influx assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 581.7, ALogP 5.41, HBA 8, HBD 0, PSA 97.63, QED 0.24
Compound (SMILES): CC(C)[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: GSQNBGBEJADUSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 278.24
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5
InChIKey: CKZUVSFCIJFOQW-NXASZBTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.46, ALogP 2.03, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)cn1
InChIKey: DLWKJDJQRZWKCK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 386.46, ALogP 5.13, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: WNIHUASJDPZNNX-JOCHJYFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: ZZVZXEXBPBANNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1
InChIKey: WLSXINVPTHYSNM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDB8
Assay: Antagonist activity at human GLUT3 expressed in HEK293 cells transfected with GLUT1 shRNA assessed as inhibition of [3H]2-deoxy-D-glucose uptake preincubated for 5 mins followed by [3H]2-deoxy-D-glucose addition and measured after 6 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.57, ALogP 5.62, HBA 4, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)c(C(F)(F)F)c2)ccc1=O
InChIKey: HNBIYJXTHLOAMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 525.87, ALogP 5.83, HBA 6, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): Cc1nnn2c1-c1ccc(C(O)C(F)(F)F)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IENHPOBVKKOOQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.81, ALogP 4.65, HBA 5, HBD 1, PSA 54.18, QED 0.67
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIKey: USAXUWZJQPBEDO-ABYGYWHVSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cell membranes pretreated for 24 hrs prior to Fura-2-AM dye addition for 1 hr followed by compound washout and subsequent LPA stimulation measured after 3 mins by fluorescence assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 477.6, ALogP 4.99, HBA 5, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: YCNKUIFVRZSRNL-QZTJIDSGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of recombinant human CYP1A2 by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.35, ALogP 2.88, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)cc3)cc2n1
InChIKey: ZPXXVJYFXNATQZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 78.92 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.37, ALogP 6.02, HBA 5, HBD 3, PSA 110, QED 0.25
Compound (SMILES): C/C(=C\CCP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIKey: PHPOKDQSFOLAPS-LESCHLGKSA-K
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 60 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 260.12, ALogP 0.61, HBA 4, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: IRSPKLHDNRKDAA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 232.35, ALogP 3.22, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CCN(CCc1ccccn1)Cc1csc(C2CCCC2)n1
InChIKey: IPDISBGZXJSTOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 5947 nM (pChEMBL 5.230000019073486)
Descriptors: MW 315.49, ALogP 4.26, HBA 4, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1
InChIKey: ZOQPXTUPEZCAGF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(NCCCCCCNCc1c[nH]c2ccccc12)c1cc(Cl)nc(Cl)c1
InChIKey: YPGLQZHTOGJODD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 419.36, ALogP 4.95, HBA 3, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): Oc1ccc(F)cc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: AOVCXKFOAYKQOI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 325.32, ALogP 4.06, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIKey: HVQYZYIFVKBRGI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 460.84, ALogP 6.19, HBA 3, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
InChIKey: VRLMPUXFAPNKKK-IARZGTGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 630.75, ALogP 0.34, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(F)c3)cccc21
InChIKey: AFNPPZSINPKUHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 295.36, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1Br)C2.[Br-]
InChIKey: HJANHZWEMNJHRA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 453.36, ALogP 4.4, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5ncon5)ccc43)c3ccccc3)cc2)CC1
InChIKey: BEBIBSIUUZHXBI-ZIADKAODSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 549.64, ALogP 3.88, HBA 8, HBD 2, PSA 106.84, QED 0.33