lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1c[nH]c2ccccc12
InChIKey: DVPTWMMYGFEMHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.72, HBA 4, HBD 2, PSA 91.27, QED 0.49
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: HZOZVQZXYYKRSX-DEOSSOPVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 631.16, ALogP 4.63, HBA 9, HBD 3, PSA 139.18, QED 0.19
Compound (SMILES): Nc1cccc(-c2coc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: WSJDAGGMIFURQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.52, ALogP 5.81, HBA 8, HBD 2, PSA 125.27, QED 0.26
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: ZETMEQYWPKWTGR-ZCJNRZIHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1110.29
Compound (SMILES): Nc1ccc(CNC(=O)c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: RLGPKFFBUDSPHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 3.19, HBA 3, HBD 2, PSA 60.05, QED 0.71
Compound (SMILES): OC1(C#Cc2cc3n(n2)CCCN3c2ccnc(Nc3ccc4c(c3)OCO4)n2)CCn2ccnc21
InChIKey: WMSCEJFICVABHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 482.5, ALogP 2.53, HBA 11, HBD 2, PSA 115.38, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)c(NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: WODIBNCGFSFTBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 489.58, ALogP 5.51, HBA 6, HBD 2, PSA 97.39, QED 0.33
Compound (SMILES): CC(=O)N(CCO)CC(=O)NCC(=O)N(CCCNC(=N)CCl)CC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)N(CC(=O)NCC(=O)N(CCCCN)CC(=O)NCC(=O)NCC(=O)N(C)CC(=O)N(CCCCN)CC(N)=O)CC(C)C
InChIKey: KDPSZGFUEIOHJS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 assessed as methyltransferase activity using Histone H4 /H4 (1-15)-Biotin as substrate
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1503.17
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1
InChIKey: BIBRQIOPTKIPOZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 382.42, ALogP 4.51, HBA 5, HBD 0, PSA 63.64, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: CSTPKAXJLQELNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.02, ALogP 6.06, HBA 3, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): C=CC(C)(C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HCXDUHZQOHCRCT-ZKGSSEMHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 520.63, ALogP 1.54, HBA 5, HBD 4, PSA 141.83, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CCCCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: RVWZUOLYZYCVPO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 855.03, ALogP 10.28, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(=O)NCC#Cc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: MTLBAPHVEQSKNE-UHFFFAOYSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST loop3 (unknown origin) by SPR analysis
Measurement: Kd = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 274.28, ALogP -0.01, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): Cc1cccc2c1OCC=C2c1c[nH]cn1
InChIKey: GCEYEOYPGNNFON-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at alpha2B-adrenoceptor (unknown origin) expressed in U2OS-EGFP-NFAT2-alpha2B-AR cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 212.25, ALogP 2.54, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CN(C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: BDSQVYWAMBOWIL-NZQKXSOJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 590.15, ALogP 4.83, HBA 7, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: LNSNRKRKVKSAOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 341.8, ALogP 3.43, HBA 5, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIKey: JEHUZVBIUCAMRZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.29, ALogP 5.53, HBA 3, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIKey: MVCJEDLGJGHLJM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of human recombinant USP1 expressed in baculovirus expressed in Bac-to-Bac baculovirus expression system
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 492.51, ALogP 5.38, HBA 6, HBD 1, PSA 81.39, QED 0.36
Compound (SMILES): O=C(O)c1coc2cc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)ccc12
InChIKey: HMBREZVRCYMQAO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 243.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 581.5, ALogP 8.18, HBA 6, HBD 1, PSA 88.94, QED 0.22
Compound (SMILES): CC1CC(C)CN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1
InChIKey: UBMOUBBRNPNZPM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Antagonist activity at TRPC3 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.45, ALogP 3.73, HBA 6, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): O=c1c2nn(C(F)F)cc2c2cc(F)c(Cl)cc2n1-c1cccnc1C1CC1
InChIKey: ROZZIMQITYEBCY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 183.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 404.78, ALogP 4.8, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]c(C)cc4c3)c3c(N)ncnc32)CC1
InChIKey: GOSPEQFMNARRMI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 417.52, ALogP 3.51, HBA 6, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1)C(=O)NCc1ccccc1
InChIKey: YHJJOLOVMCPJEK-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 585.08, ALogP 5.52, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccccc4F)c3c2)COc2ccccc21
InChIKey: IXHLHNXEFUHMKI-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.45, ALogP 4.13, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: GKFYYFXYXYYUMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 468.48, ALogP 1.79, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N(C)C)cn2)c2ncn(C)c2n1
InChIKey: VDAREBZGZZDSKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.46, ALogP 3.18, HBA 9, HBD 1, PSA 121.85, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cccc2C(=O)c2ccccc2)cc1
InChIKey: KLCFTQKXTMMGNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.26, HBA 4, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): O=C(O)c1csc2cc(N3CCC4(CC3)CC(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc12
InChIKey: SSDRFIPSFMUGTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 612.67, ALogP 8.24, HBA 7, HBD 1, PSA 85.03, QED 0.2
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc(F)cc2)n1)c1nccs1
InChIKey: ZTJYOFGJOQJRPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.53, ALogP 3.81, HBA 9, HBD 2, PSA 91.99, QED 0.45
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)no2)C1
InChIKey: KBVHZOVAGAWMFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.59, ALogP 6.28, HBA 5, HBD 2, PSA 83.29, QED 0.31
Compound (SMILES): O=C(NC(Cc1ccccc1Cl)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: NLCSQQHYZXHSGZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 410.86, ALogP 3.74, HBA 4, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3c[nH]nc3-c3cccc(OC)c3)n2)c1
InChIKey: HQJXPHWMPXUYHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.48, ALogP 4.42, HBA 7, HBD 3, PSA 114.05, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3nccc(NC4CCNCC4)c3n2)cn1
InChIKey: XTBIJHLCFOXCAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human PI4Kbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 3.87, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCN(CC)CCOC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl
InChIKey: PMJDNXZCUXYUDO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 channel (unknown origin) at resting state at -120 mV conditioning pulse by voltage clamp electrophysiological recording
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.46, ALogP 4.79, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3nccs3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1cc(Cl)c(F)c(Cl)c1
InChIKey: ZRSSCEACIWCBNY-QGHZAEEISA-N
Target: Galectin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.4, ALogP 3.27, HBA 10, HBD 2, PSA 102.52, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Br)c(F)c1
InChIKey: JKYDSBGVHKVKLG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.17, ALogP 2.39, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): C=CC(=O)N1C[C@H]2C[C@@H](n3nc(-c4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c4c(C)ncnc43)[C@@H]1C2
InChIKey: HIWJANFZFXOFCC-BTZRARBUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 = 4167 nM (pChEMBL 5.380000114440918)
Descriptors: MW 519.61, ALogP 5.14, HBA 8, HBD 0, PSA 90.96, QED 0.3
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)C
InChIKey: CWKDDAOPKIZYJK-LWSSLDFYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 494.59, ALogP 0.99, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccncc2)cc1
InChIKey: APNNPXNFLOJVDO-VMPITWQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.41, ALogP 2.06, HBA 4, HBD 3, PSA 83.12, QED 0.39
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(NC(=O)NCc4ccccc4)cc3)no2)C1
InChIKey: GCHPRZNTQCGPPU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 513.62, ALogP 5.96, HBA 5, HBD 2, PSA 83.29, QED 0.3
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(C3CCCC3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: ZZVMYSDKVARGBG-VNKGTZQQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 802.97, ALogP 5.69, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccccc3)c2)cc1O
InChIKey: CTQXQTVRAJOIOI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 306.32, ALogP 3.9, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: UPPLXTQSJMKHNM-SFHVURJKSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 604.63, ALogP 5.79, HBA 8, HBD 3, PSA 118.13, QED 0.21
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: NCGOROUZONSZHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2
Compound (SMILES): NC1CC1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChIKey: FOOLAZWZXXARID-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 42.52 nM (pChEMBL 7.369999885559082)
Descriptors: MW 722.93, ALogP 3.29, HBA 9, HBD 9, PSA 215.81, QED 0.04
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CO)C4CCCCC4)n(C)n3)n2)c1
InChIKey: OZVOIWOMHPQTAD-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 3574 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.57, ALogP 3.91, HBA 7, HBD 3, PSA 104.96, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIKey: IJDXGQLOUORNSC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.45, ALogP 4.27, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: WLDNKWUBLPJCPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 761.94, ALogP 2.66, HBA 8, HBD 6, PSA 162.16, QED 0.1
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccncc4)c3c2)c1
InChIKey: NRJJWHQXVCZTST-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 395.47, ALogP 4.4, HBA 4, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cc[nH]n3)cnc3[nH]ccc23)CC1
InChIKey: GSGLYMQCWYULCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cc(Cn2nnc3c(C(=O)NCC4CC(F)(F)C4)cccc32)ccc1F
InChIKey: LJQGHKNSFBSZFJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 443.43, ALogP 3.52, HBA 5, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): COc1ccc(-n2c(=O)n(C)c3cnc(Nc4ccc(OC)cc4C)cc32)cc1
InChIKey: JFZBEJKCLYCEPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.44, ALogP 3.79, HBA 7, HBD 1, PSA 70.31, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: XGLHGHJWPMVVAE-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.37, ALogP 2.5, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Oc1c(Br)cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1OC
InChIKey: ADRLWUFSRZSWAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of GST-tagged human PARP2 incubated for 30 mins by chemiluminescence based UV/visible spectrophotometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.33, ALogP 3.22, HBA 6, HBD 2, PSA 124.37, QED 0.51
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)C1CCCCC1
InChIKey: XIWFCTTXXFZMOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.58, ALogP 5.08, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1Cc2ccc(O)cc2CN1)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: QNHKYFXFXMWWSB-GAEWZJCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 998.24, ALogP 2.05, HBA 10, HBD 10, PSA 277.2, QED 0.03
Compound (SMILES): CC(c1ccccc1)C(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: YBJPOWHNDITYDZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ncccn2)s1
InChIKey: VVDMNYKDRYOQME-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of [125I][Sar1 Ile8]-angiotensin II binding to human AT1R expressed in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 537.71, ALogP 5.58, HBA 8, HBD 1, PSA 106.84, QED 0.28
Compound (SMILES): CNCCN(C)Cc1ccccc1O[C@H]1CCCC[C@@H]1C.Cl.Cl
InChIKey: BBVIKBJAKLDVFX-SVNBKUCYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 290.45, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): C=CCCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BUUMKPWBZWRRNY-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.46, ALogP 2.15, HBA 7, HBD 2, PSA 89.64, QED 0.47
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC(CN4CCOCC4)C5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: WHCRITWDMQOUKZ-BFIWAFJNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 889.09, ALogP 7.76, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccc3)cs/c2=N\N=C\c2cc(=O)oc3cc(OCCC(C)C)ccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ROCVMGQMCFWESV-LROWHWKPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 763.82, ALogP 4.94, HBA 16, HBD 0, PSA 183.52, QED 0.06
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccc(Cl)cc3)c2)cc1O
InChIKey: LLVKXIGPGHPNCY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.77, ALogP 4.55, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: VYFLOYDQKYXKNG-GPDYWRALSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1611.84
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ncnc(Nc2ccc(Cl)cc2)n1)c1nccs1
InChIKey: LEDZHWJXYZFWDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 478.97, ALogP 3.72, HBA 10, HBD 2, PSA 104.88, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(CNc2cc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: RNFCTZWAYWPDNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 3925.5 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.53, ALogP 4.01, HBA 7, HBD 3, PSA 92.58, QED 0.53
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(N)cc3)ncc21
InChIKey: XFMJCZROEBRWTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 323.4, ALogP 3.18, HBA 6, HBD 2, PSA 77.87, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBAMSGNONDBVQQ-XTWRPRLWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1016.3
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccnc(OC(F)F)c3)C1)C2
InChIKey: ZCOXCLBONKFIOZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.42, ALogP 3.06, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(Cn2cnc3ccc(Cl)nc32)ccc1F
InChIKey: XUZLJISSHBHXIF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 330.75, ALogP 3.4, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: IRASNKAESFOEJA-FJGOKHBRSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 466.54, ALogP 0.35, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): O=C(OC[C@@H]1CCCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: MMYALSIAPXGPPF-MLBFCADUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 2.77, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(F)cc1
InChIKey: SDIIOKMAQAQRQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.41, ALogP 3.75, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCNCC5)cc4)cc23)cc1OC
InChIKey: JMAUMVSVAGABRF-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.51, ALogP 4.32, HBA 5, HBD 2, PSA 62.41, QED 0.51
Compound (SMILES): Nc1nc2c(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIKey: UKIORIWISGQFSR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 441.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.53, QED 0.44
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1Cl
InChIKey: SXGLKAJWKHWEPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as decrease in SLP-76 phosphorylation at Ser376 incubated for 1 hr by ELISA
Measurement: IC50 = 725.45 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.94, ALogP 4.71, HBA 5, HBD 1, PSA 57.28, QED 0.5
Compound (SMILES): COc1ccc(N(C(=O)OCc2ccccc2)c2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1
InChIKey: SZBSMNIHUZBMLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.57, ALogP 4.88, HBA 8, HBD 0, PSA 87.82, QED 0.37
Compound (SMILES): O=C1Nc2cccc(Cl)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: LGVVMALEZARVAN-POHAHGRESA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(Oc2ccccc2)cc1
InChIKey: PLTYLIXPPCXNIT-PMERELPUSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells at +60 mV holding potential by whole-cell patch clamp electrophysiology method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.59, ALogP 5.98, HBA 3, HBD 3, PSA 66.15, QED 0.23
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)C
InChIKey: MLENSVLSIBWDTQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 201.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.42, ALogP 3.75, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(CCN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccccc4NC(=O)C=C)nc32)cc1
InChIKey: NOZQNRBLSPCZJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (456 to 765 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 619.68, ALogP 5.68, HBA 8, HBD 3, PSA 138.02, QED 0.17
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: ODRFIMKPHNRVES-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 68548.82 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.44, ALogP 3.48, HBA 4, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): CCCCc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PAEKEXVLLIYBFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 478.64, ALogP 6.15, HBA 4, HBD 1, PSA 48.47, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)Oc1c(O)ccc3c1[C@@H](C2)N(C)CC3
InChIKey: ITGZZZYNPULRNZ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 receptor (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 327.38, ALogP 3.29, HBA 5, HBD 1, PSA 51.16, QED 0.92
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C#N)c1
InChIKey: ASYBGINCTJABDB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 3.47, HBA 7, HBD 1, PSA 84.87, QED 0.77
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)COCCOc2ccc(F)cc2CN1C#N
InChIKey: NELMAQCQYVSAFW-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.45, ALogP 1.62, HBA 6, HBD 1, PSA 94.9, QED 0.73
Compound (SMILES): O=C(O[C@@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BTHKGPGOSQHWIW-KMLKFPRHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.38, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(N(C)C)c(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)c1
InChIKey: MKMYESDQHHBPQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.62, ALogP 3.36, HBA 9, HBD 2, PSA 99.92, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: ZHVGDOYWNSYNSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 2328.5 nM (pChEMBL 5.630000114440918)
Descriptors: MW 436.56, ALogP 3.32, HBA 8, HBD 3, PSA 99.48, QED 0.52
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCOCCOC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)C4)cccc12
InChIKey: WFCLJELYXOZXJF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 707.87, ALogP 4.29, HBA 8, HBD 3, PSA 129.31, QED 0.22
Compound (SMILES): CC(=O)c1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
InChIKey: GKUZJQFRDKNPNN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 3.47, HBA 6, HBD 1, PSA 82.97, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3n2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HDKZJMGFRSXWSJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.62, ALogP 5.9, HBA 6, HBD 0, PSA 66.88, QED 0.3
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1c(F)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: CPLSKPXBSSVARR-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.9, ALogP 2.18, HBA 6, HBD 4, PSA 146.18, QED 0.29
Compound (SMILES): Cc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: OZASCPMZYOIXGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: XGLHGHJWPMVVAE-MRXNPFEDSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 328.37, ALogP 2.5, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5s4)n3c2)cc1)N1CCOCC1
InChIKey: KGLJXZUKNYLHMK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 439.54, ALogP 5.36, HBA 5, HBD 0, PSA 46.84, QED 0.38
Compound (SMILES): Cc1cc(C#N)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: JQCRPRUZPRBXNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 347.42, ALogP 3.77, HBA 6, HBD 1, PSA 75.64, QED 0.78