lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChIKey: PFQQSVKFDVADLG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Selectivity Assay: Human PDE1A, 3A, 4D2, 5A1, 7B, 8A1, 9A2, and 11A4 enzymes were purchased from BPS Bioscience. Human PDE6AB enzyme was purchased from Scottish Biomedical. Human PDE2A3 was generated from Sf9 transfected with the full-length gene in house. PDE activities were measured using a SPA (Scintillation Proximity Assay) (PerkinElmer). To evaluate the inhibitory activity, 10 μL of serial diluted compounds were incubated with 20 μL of PDE enzyme in assay buffer (50 mM HEPES-NaOH, 8.3 mM MgCl2, 1.7 mM EGTA, 0.1% BSA (pH 7.4)) for 30 min. at room temperature. Final concentration of DMSO in the assay was 1% as compounds were tested in duplicate in 96-well half-area plates (Corning). To start the reaction, 10 μL of substrate [3H] cGMP (PerkinElmer) for PDE1A, 2A3, 5A1, 6AB, 9A2, and 11A4 or [3H] cAMP (PerkinElmer) for PDE3A, 4D2, 7B, and 8A1 was added for a final assay volume of 40 μL. After 60 min incubation at room temperature, yttrium SPA beads containing zinc sulphate were added (20 μL at 6 mg/mL) to terminate the PDE reaction. After being settled for 60 min., assay plates were counted in a scintillation counter (PerkinElmer) to allow calculation of inhibition rate. IC50 values were calculated on the basis of 0% control wells with DMSO and 100% control wells without enzyme.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 446.48, ALogP 4.13, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): CC(C)n1nc(C(=O)NC2C3CN(CC4CCOCC4)CC32)c2ccccc21.O=C(O)C(=O)O
InChIKey: OLXNWUWZVKDKSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 382.51, ALogP 2.7, HBA 5, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3[C@H](C)c3ccc(C)cc3)cc2)cc1
InChIKey: IGPRUALXJOEVNF-XMMPIXPASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inverse agonist activity at human GAL4-fused FXR LBD transfected in 293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.71, ALogP 6.9, HBA 5, HBD 1, PSA 81.06, QED 0.23
Compound (SMILES): Nc1cc(-c2cc3cc(F)ccc3[nH]2)ccc1F
InChIKey: ITUQGVCEABCIAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) assessed as decrease in EROD activity using 7-ethoxyresorufin as substrate incubated for 15 mins by resorufin dye based spectrofluorimetry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 244.24, ALogP 3.7, HBA 1, HBD 2, PSA 41.81, QED 0.63
Compound (SMILES): COc1c(O)cc2c3c1COc1cc(O)cc(c1-3)CC2
InChIKey: GNUBOQVVIAMPSG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.28, ALogP 2.76, HBA 4, HBD 2, PSA 58.92, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: COOSNWIBCASPCB-JREFTJHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1050.71
Compound (SMILES): C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O
InChIKey: QVMOJFHRHLLSOT-BQYQJAHWSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.49, ALogP 4.13, HBA 5, HBD 2, PSA 76.48, QED 0.61
Compound (SMILES): Nc1ccccc1[As]1SCCCS1
InChIKey: PTDFHZKZWDYRTM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 273.26
Compound (SMILES): C/C(=N\Oc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1)c1cccs1
InChIKey: FDUMYQFAHLUQGK-IHXXIJMMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.5, ALogP 6.6, HBA 4, HBD 0, PSA 38.66, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2)c(-n2cccc2)c1C)C(C)(C)C
InChIKey: NPQQIGOSWXKBMG-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.49, ALogP 2.86, HBA 5, HBD 2, PSA 80.95, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccncc2C)c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c1
InChIKey: QXLOMNFXXIMIFT-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 400.52, ALogP 4.58, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4ccccc4C3)n2)c1
InChIKey: JANULSZSUSKPJY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 10.13 nM (pChEMBL 7.989999771118164)
Descriptors: MW 468.61, ALogP 4.55, HBA 7, HBD 2, PSA 79.11, QED 0.37
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4ccc(=O)oc4c3)n2)cc1
InChIKey: JXJCEGXXROCWGV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.39, ALogP 3.19, HBA 8, HBD 2, PSA 116.16, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1N1CCOCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: HSDHAJSZFGKELI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.41, ALogP 1.91, HBA 6, HBD 2, PSA 96.45, QED 0.84
Compound (SMILES): C#Cc1ccc2c3nn(-c4ccc(OC)cc4)c(=O)c-3c[nH]c2c1
InChIKey: YYWZERFWKQOHSU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.33, ALogP 2.81, HBA 4, HBD 1, PSA 59.91, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1ccc(-n2ccnc2)cc1
InChIKey: SRFUYXILRBAKEQ-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.31, ALogP 3.91, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): Cn1ncc2c(-c3cccc(NC(=O)c4nc5c(s4)CNCC5)c3C#N)cccc21
InChIKey: UPRJKKJMZSATGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 414.49, ALogP 3.47, HBA 7, HBD 2, PSA 95.63, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccccc4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: YEEILUQVCOHHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) using GGEAIYAAPFKK as substrate in the presence of ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.58, ALogP 4.48, HBA 8, HBD 2, PSA 74.14, QED 0.43
Compound (SMILES): CCOC(=O)/C(=N\Nc1c(F)cccc1F)C(=O)c1cc(C)nn1CC
InChIKey: FBHFSAFVJHVVAN-QNGOZBTKSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of C-terminal 6His-tagged recombinant Staphylococcus aureus SrtA with 1 to 59 residues truncated from N-terminus expressed in Escherichia coli BL21 (DE3) using dabcyl-QALPETGEE-edans as substrate preincubated for 1 hr followed by substrate addition and measured for 1 hr by FRET assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 364.35, ALogP 2.7, HBA 7, HBD 1, PSA 85.58, QED 0.27
Compound (SMILES): Cc1nc2c(c(C)c1O)CC(=O)N2
InChIKey: TTZDLIXBHFOMJL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by microplate reader analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 178.19, ALogP 0.9, HBA 3, HBD 2, PSA 62.22, QED 0.62
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O
InChIKey: FUXXTORAZIFFMU-WQRHYEAKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.36, ALogP 4.22, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCNc1ccccc1
InChIKey: VGBPBHGWCLWDSK-VOQZNFBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from KOR receptor (unknown origin) assessed as inhibition constant in presence of D-Ala-N-MePhe-Gly-ol-enkephalin and D-Ala-DLeu-enkephalin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.48, ALogP 4.32, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WLJURCALYAMAAL-FZMZJTMJSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.29, ALogP 2.83, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): NC(=O)c1ccc(NCc2cccc(N3CCNCC3)c2)nc1
InChIKey: JNTHNCJDQUJFLH-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 311.39, ALogP 1.2, HBA 5, HBD 3, PSA 83.28, QED 0.77
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(OC)cc3)cc2)nc2cnccc12)C(N)=O
InChIKey: KOQHUWXDEQKFHT-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): C[C@]12CCC[C@H](O)C1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BPDDWXXSAPDKCQ-UJHGKSHTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 6295.06 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CN(C)[C@H]1C[C@@]2(CN=C(N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)O2)C1
InChIKey: CCCAFPQOHLGSGD-RRPUWOKSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.48, ALogP 3.62, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3cc4ccccc4s3)S(=O)(=O)c3cc4ccccc4s3)ccc21
InChIKey: MKJYULNSRVBJSN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 634.78, ALogP 6.89, HBA 8, HBD 0, PSA 104.97, QED 0.2
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1OC)C(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: DFPNEAUMVKDBMO-QCDSWUKFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 641.77, ALogP 2.84, HBA 6, HBD 3, PSA 137.15, QED 0.18
Compound (SMILES): N[C@]1(c2ccccc2)[C@@H]2CCN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@@H]21
InChIKey: BWRAAFRXLYPOJW-ZCCHDVMBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.52, ALogP 4.23, HBA 7, HBD 2, PSA 96.61, QED 0.45
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn([C@H]6CC[C@H](N)CC6)c5c4)[nH]n3)cc2)CC1
InChIKey: XLCRSJFRKHWRFY-SAIGFBBZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 512.66, ALogP 4.63, HBA 7, HBD 4, PSA 116.89, QED 0.3
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCCCC3)n2)c1
InChIKey: QQTITXWZWAOCLF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.59, ALogP 4.02, HBA 7, HBD 2, PSA 79.11, QED 0.52
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: LGXCNZWOAHUCQG-DYDCLZJISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 577.72, ALogP 4.76, HBA 9, HBD 1, PSA 126.46, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)Nc2cc([SH](=O)(O)O)cc3ccc([SH](=O)([O-])[O-])cc23)cc1NC(=O)Nc1cc(C(=O)Nc2cc([SH](=O)(O)O)cc3ccc([SH](=O)([O-])[O-])cc23)ccc1C.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZUVAKAWZWDSJCN-UHFFFAOYSA-J
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Antagonist activity at P2Y11 (unknown origin)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 906.99, ALogP 6.04, HBA 7, HBD 16, PSA 329.45, QED 0.07
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3OC)C2)cc1
InChIKey: RLUJKHVBRBQDOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497.57, ALogP 3.72, HBA 8, HBD 1, PSA 112.68, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: AHBHZZLUODBWMS-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.4, ALogP 2.67, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C5CC5)n(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CC1
InChIKey: KXGLWWSIDPSKTO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 516.68, ALogP 4.55, HBA 9, HBD 1, PSA 91.54, QED 0.4
Compound (SMILES): O=c1cc(CNC[C@@H](CO)Cc2ccsc2)[nH]c2ccc(F)cc12
InChIKey: IPKYJQPHFTVWOU-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 346.43, ALogP 2.67, HBA 4, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(Nc4ccc(F)cc4)nn3)cc12
InChIKey: UHYYDLKTEHTXCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by fluorescence spectrophotometer analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.87, ALogP 5.64, HBA 6, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
InChIKey: ZGHNBPCNVXEKGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.33, ALogP 2.23, HBA 4, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc2c(c1)n(CCOC)c(=O)c1ccnn12
InChIKey: CODJFJVMSWSTCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.35, ALogP 1.05, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): CC(=O)N/N=C(\c1ccccc1O)c1cc(Br)ccc1O
InChIKey: DMQSEOCYTDGKGA-OBGWFSINSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 349.18, ALogP 2.75, HBA 4, HBD 3, PSA 81.92, QED 0.59
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OC(=O)c1ccc(O)cc1
InChIKey: IHICFGKTMNVNGG-OFPBPYSDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by DAS-ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.63, ALogP 6.28, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5nccs5)cnc34)ccc2n1
InChIKey: TXOKYWOCCYLWCA-KOBKJTCASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.99, ALogP 2.98, HBA 9, HBD 2, PSA 114.43, QED 0.41
Compound (SMILES): COc1cccc(S(=O)(=O)c2c[nH]c3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIKey: KIAYHDTVJSCBLA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.54, ALogP 3.38, HBA 8, HBD 2, PSA 109.44, QED 0.45
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2c[nH]c3ccccc23)n1
InChIKey: PSTYPEHMIDKSSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 528.66, ALogP 5.47, HBA 8, HBD 2, PSA 95.61, QED 0.29
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O
InChIKey: MEQPDZSZGWWRIJ-ACHIHNKUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 15.31 nM (pChEMBL 7.820000171661377)
Descriptors: MW 952.03, ALogP -1.57, HBA 14, HBD 11, PSA 365.19, QED 0.04
Compound (SMILES): Cc1cc(Cn2nc(C(F)(F)F)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: VVBQGRSQHMPSJW-VXGBXAGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 370.76, ALogP 3.23, HBA 5, HBD 0, PSA 63.61, QED 0.83
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
InChIKey: HXHCJHYPNJWBOI-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.27, ALogP -0.01, HBA 5, HBD 5, PSA 149.25, QED 0.23
Compound (SMILES): CS(=O)(=O)Oc1cccc(-c2nc(N)c3c(=O)oc4ccccc4c3n2)c1
InChIKey: KKFLBSBSMGLFEA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human CNE-2 cells
Measurement: IC50 = 58640 nM (pChEMBL 4.230000019073486)
Descriptors: MW 383.39, ALogP 2.32, HBA 8, HBD 1, PSA 125.38, QED 0.32
Compound (SMILES): O=C1CCC(N2Cc3ccc(OS(=O)(=O)F)cc3C2=O)C(=O)N1
InChIKey: RXYXBYLQECASPH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 342.3, ALogP 0.04, HBA 6, HBD 1, PSA 109.85, QED 0.61
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccc(OC)cc2CNC(=N)NC1=O
InChIKey: JGHSFEHIOWEQTR-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 594.76, ALogP 4.05, HBA 6, HBD 7, PSA 163.69, QED 0.12
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(F)cc2)n1)c1ccccc1OC
InChIKey: GSBDUSBOIQPVNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.59, ALogP 7.53, HBA 7, HBD 1, PSA 91.68, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)c(Oc3ncccc3C(=O)N3CCCc4ccccc43)cc2Cl)sc1C(=O)O
InChIKey: ZDCQZMDSGBAIJJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 582.47, ALogP 7.09, HBA 6, HBD 2, PSA 108.83, QED 0.25
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(-c3ccccc3)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: VQEJYCGGHBWQHD-NLMZKZONSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 551.55, ALogP -1.33, HBA 11, HBD 6, PSA 189.49, QED 0.2
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6C)cc4)nc32)c1
InChIKey: AZSRWZNLXRRLJV-SFTDATJTSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.59, ALogP 3.31, HBA 9, HBD 1, PSA 92.59, QED 0.44
Compound (SMILES): CCCCOP(=O)(OCCCC)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1)P(=O)(OCCCC)OCCCC
InChIKey: RWGZCBBEHPOZPX-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 603.76, ALogP 10.2, HBA 7, HBD 0, PSA 83.95, QED 0.11
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)cc(OC)c1
InChIKey: OOGDXDOGQSAONV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 3.915 nM (pChEMBL 8.40999984741211)
Descriptors: MW 395.51, ALogP 5.69, HBA 7, HBD 1, PSA 56.27, QED 0.45
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1
InChIKey: DMEBBSDHOMWAOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin) by radiometric protein kinase-reaction biology assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 492.54, ALogP 3.97, HBA 8, HBD 2, PSA 114.42, QED 0.3
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(OC(F)F)cc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: DKVBUSZSQFOSNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.41, ALogP 4.35, HBA 5, HBD 2, PSA 93.21, QED 0.59
Compound (SMILES): CC(O)(CCCc1ccncc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DCWMSEDHIHBFLN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 402.49, ALogP 4.17, HBA 4, HBD 2, PSA 73.66, QED 0.65
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIKey: PHFIMPXSIQVDFQ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.87, ALogP 4.72, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): COC1=CC(=O)C=C([S@@+]([O-])c2ccc(C)cc2)C1=O
InChIKey: QKSHRPJNIFGBBQ-IBGZPJMESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.31, ALogP 1.67, HBA 4, HBD 0, PSA 66.43, QED 0.62
Compound (SMILES): NCc1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIKey: VVUGURQNNBZXSZ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate measured every 30 secs for 10 mins by fluorescence based assay
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 441.53, ALogP 5.44, HBA 6, HBD 3, PSA 105.75, QED 0.32
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccccn1
InChIKey: FOAUXFIKYAXLLY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 289.3, ALogP 1.85, HBA 7, HBD 1, PSA 95.4, QED 0.6
Compound (SMILES): CC(C)c1c(C(=O)N[C@@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: PNPQUOIZBXBAFR-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 474.61, ALogP 5.09, HBA 4, HBD 3, PSA 114.85, QED 0.49
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DTYKJLVQRZFITH-DPXZQEIRSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EPHA2 (unknown origin)
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.66, ALogP 6.04, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): COc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIKey: WDZZUWYVJKRMKB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.31, ALogP 1.57, HBA 8, HBD 1, PSA 99.61, QED 0.73
Compound (SMILES): CCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VFJUQOGQEFXVOS-CQSZACIVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 389.41, ALogP 3.99, HBA 5, HBD 3, PSA 103.79, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc(Cl)c(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: NWFLJRWDLMAAJB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 459.34, ALogP 4.52, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): NC(=O)C12CC3CC(CC(NC(=O)C4SCCN4S(=O)(=O)c4ccccc4F)(C3)C1)C2
InChIKey: ZJKDVPBHCFRRKN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in 3T3-L1 cells incubated for 24 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.59, ALogP 1.83, HBA 5, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc1
InChIKey: CIWDOXNHAPZJSB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 27870 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.35, ALogP 2.67, HBA 5, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): C[C@]12C=C(Br)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IRKKUPWSGGCPLW-JELDOXETSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1840.77 nM (pChEMBL 5.739999771118164)
Descriptors: MW 363.3, ALogP 4.59, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CCCOc1cc(-c2nc(C3COB(O)C3)ns2)ccc1OC
InChIKey: LBADOWKZXSXFPE-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Cytokine Assays: Cytokine inhibitory activity is determined by measuring the effect of test agent on the release of the cytokines IL-4, IL-13 and IFNγ from human peripheral blood mononuclear cells (PBMCs) stimulated with the T-cell mitogen phytohemagglutinin-L (PHA-L). At the time of assay, human PBMCs (Astarte Biologics) are removed from cryopreservation, thawed quickly at 37° C., diluted in assay medium (RPMI-Gibco 1640 medium, 10% heat inactivated fetal bovine serum (HIFBS), 2 mM glutamine and 10 mM HEPES pH 7.4) and then centrifuged at 250×g for 5 minutes. The resulting cell pellet is re-suspended in assay medium to a concentration of approximately 5×106 cells/mL and 50 μL of this cell suspension (approximately 250,000 cells) is added to each well of a 384-well cell culture microtiter plate (Perkin Elmer). Varying concentrations of test compound are then diluted in assay medium and added to the assay plate wells in a volume of 25 μL. After −10 minutes at room temperature (21° C.) the cells are stimulated by the addition of 25 μL of PHA-L (14 μg/mL; Millipore) and the assay plate is placed in an incubator at 37° C. in a humidified environment in 5% carbon dioxide. The final assay conditions are approximately 250,000 human PBMCs per well in assay medium containing 3.5 μg/mL PHA-L and the indicated final concentration of test compound (approximately 10 μM to 9.5 μM by 4-fold dilution). The final concentration of DMSO in the assay is approximately 0.25%. After 48 hours, the assay plate is removed from the incubator and centrifuged at 250×g for 5 minutes. A portion of the resulting cell supernatant is then used to determine the amount of IL-4, IL-13 and IFNγ in each well. Cytokine measurements are made using human IL-4, IL-13 or IFNγ HTRF assay kits (CisBio) following the manufacturer's assay protocol. The concentrations and resulting effect values for tested compounds are plotted and the concentration of compound required for 50% effect (IC50) is determined with a four-parameter logistic dose response equation (E-WorkBook, ID Business Solutions Ltd.).
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 334.21
Compound (SMILES): O=C(Nc1cccc(C2(C(F)(F)F)N=N2)c1)c1ccc(NS(=O)(=O)CCO)nc1N1CCC2(CC1)CC2
InChIKey: ZREOMQHKSUZDBU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.55, ALogP 3.63, HBA 8, HBD 3, PSA 136.35, QED 0.47
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3cccs3)ccc21
InChIKey: FCIGWHAAHQIDME-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.47, ALogP 3.73, HBA 5, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@]2(O)C[C@@](C)(OC(=O)C(C)(C)C)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C
InChIKey: CALJJAUWTUBRFR-SYVWPLIESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Effect on P-gp (unknown origin) ATPase activity assessed as increased ATP consumption using Mg-ATP as substrate preincubated for 5 min followed by Mg-ATP addition and measured after 40 mins by P-gp Glo luminescence assay
Measurement: EC50 = 357.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 814.97, ALogP 5.87, HBA 14, HBD 1, PSA 187.26, QED 0.17
Compound (SMILES): Cc1cccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)c1
InChIKey: RRFDUAGXUWPVRC-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 41130 nM (pChEMBL 4.389999866485596)
Descriptors: MW 296.29, ALogP 0.59, HBA 5, HBD 3, PSA 124.76, QED 0.71
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccccc1
InChIKey: IXKBNMZSPYLPLY-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.39, ALogP 2.15, HBA 4, HBD 2, PSA 55.81, QED 0.91
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: NOAYGFSHPGJMKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 665.48, ALogP 5.78, HBA 8, HBD 2, PSA 142.61, QED 0.19
Compound (SMILES): FC(F)(F)c1ccc(Nc2nncc(-n3c(C4CC4)nc4ccccc43)n2)cc1
InChIKey: FMNUUPDDFOJNOE-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.38, ALogP 4.85, HBA 6, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Cl)c(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: JMJCTRILCXRIOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 399.28, ALogP 5.18, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)cc12
InChIKey: HXJOUJSKACEFGI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.49, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.44
Compound (SMILES): Fc1ccc(CN2CCCC3(CCN(Cc4cc5ccc(Cl)cc5[nH]4)C3)C2)cc1F
InChIKey: JGUJMJSODMVSHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.94, ALogP 5.59, HBA 2, HBD 1, PSA 22.27, QED 0.58
Compound (SMILES): CS(=O)(=O)n1cc(COc2ccc3[nH]ccc3c2)c2cc(C(=O)OCc3cc(C#N)[nH]c(=O)c3)ccc21
InChIKey: ILUBXGLQULCOCH-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human recombinant SENP1 catalytic domain expressed in Escherichia coli BL21 (DE3) using SUMO1-AMC as substrate incubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.54, ALogP 3.43, HBA 8, HBD 2, PSA 147.04, QED 0.32
Compound (SMILES): CCCC(C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MRQQSKXIGCYVBN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.03, ALogP 6.35, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1cccc(CCNc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: WHOGRSYMXLDAOH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.41, ALogP 4.14, HBA 5, HBD 2, PSA 84.34, QED 0.49
Compound (SMILES): O=c1oc2cc(O)c(O)cc2c2c(-c3ccc(O)c(O)c3)cn(CCc3ccc(O)c(O)c3)c12
InChIKey: KXHHKZGXANWIJQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by ADP-glo analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.43, ALogP 3.89, HBA 9, HBD 6, PSA 156.52, QED 0.17
Compound (SMILES): CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC(C)C)c1
InChIKey: IEXWAKMGEJFXBF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of RXRalpha (unknown origin)
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 355.48, ALogP 5.7, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/Cc1ccc(C)cc1
InChIKey: UARFFOACLFUWNL-LPYMAVHISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 347.42, ALogP 4.06, HBA 6, HBD 2, PSA 85.42, QED 0.66
Compound (SMILES): COc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
InChIKey: WDTOLNJBENUFBQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.63, ALogP 3.85, HBA 5, HBD 1, PSA 64.35, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(I)nc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: RHLLIUSRWOUIOX-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.14, ALogP 3.02, HBA 6, HBD 2, PSA 92.27, QED 0.49
Compound (SMILES): CN[C@@H](CO)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: NPLYCVISSBIUQQ-AUTRQRHGSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.15
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cn(C/C=C/C(=O)O)nn2)c1=O
InChIKey: PDYFFDPMFVTJCH-KEDPEKRHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using (H-Gly-Pro-AMC as substrate
Measurement: IC50 = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.47, ALogP -0.76, HBA 10, HBD 2, PSA 141.27, QED 0.43
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)C1CCC(CN)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FHXWZESCGSGPFS-UFFKYAFASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.55, ALogP 1.23, HBA 5, HBD 7, PSA 183.42, QED 0.15
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(O)CC6(CC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: VMQIRFRPHWDRTL-VLNKEHDUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 619.69, ALogP 5.7, HBA 8, HBD 2, PSA 94.84, QED 0.28
Compound (SMILES): NC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FBSSXLAQRGSNKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.92, ALogP 5.42, HBA 4, HBD 1, PSA 76.51, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2Cc3ccc(N4C(=O)c5ccccc5C4=O)cc3CC2=O)cc1
InChIKey: AFNVVBKBUOQYFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 81.85 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.43, ALogP 3.22, HBA 5, HBD 0, PSA 83.99, QED 0.6