lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: ODHQVOWCJNWGJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5932 nM (pChEMBL 5.230000019073486)
Descriptors: MW 459.64, ALogP 1.54, HBA 8, HBD 2, PSA 108.63, QED 0.65
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)NCc1ccccc1
InChIKey: WTAUAHWIKSIBSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.47, ALogP 5.05, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: LZCGMQZFMKDCSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 409.44, ALogP 4.3, HBA 5, HBD 2, PSA 67.76, QED 0.53
Compound (SMILES): O=c1[nH]cnc2ccc(C#Cc3ccccc3)cc12
InChIKey: RNQFMBGNTYYHCW-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 2.32, HBA 2, HBD 1, PSA 45.75, QED 0.62
Compound (SMILES): CN(C)C(=O)C(CCN[C@@H]1C[C@H]1c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
InChIKey: BEYHWKKZIDOJLS-LOSJGSFVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433, ALogP 5.25, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CCC(=O)N[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)CCCN/C(N)=N/C(=O)NCCCCNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UDAUUIJOQIYHBS-JOGMTIBBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1192.39
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC5COC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: DZZMUECMSYRUMS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.64, ALogP 3.43, HBA 8, HBD 1, PSA 73.03, QED 0.61
Compound (SMILES): CC1C(=O)N(CC(=O)N(CCOCCOCCOCCOCCOCCOCCOCCOCCN(CC(=O)O)C(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CC(=O)O)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZNWZJUFLACVRRW-AYSPJUNCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1411.38
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCC[C@H](c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-PMERELPUSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin transcriptional activity in human HCT-116 cells harbouring TCF/LEF luciferase reporter gene assessed as TCF/LEF reporter activity incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): O=c1[nH]cnc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)cc12
InChIKey: BLLWSJLDCWWXKK-CHWSQXEVSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.38, ALogP 2.94, HBA 3, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCC3)c[nH]c12
InChIKey: KGJOXAHHYIGDDO-NNDYQCKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 9.88 nM (pChEMBL 8.010000228881836)
Descriptors: MW 553.7, ALogP 4.89, HBA 5, HBD 4, PSA 97.82, QED 0.36
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: CDCRPWUHISHLMA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.46, ALogP 4.09, HBA 3, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
InChIKey: VSXOIZMEVFKJID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 324.3, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: UVVMAXSJVFOOMQ-VOTSOKGWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MOLM-13 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 447.59, ALogP 3.75, HBA 7, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): C#CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
InChIKey: BMTWSABVQTVFDB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 455.48, ALogP 2.8, HBA 7, HBD 5, PSA 147.05, QED 0.26
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3[C@H]2CC[C@@H](O)CC2)c2cc[nH]c12
InChIKey: BYZCGCXGJTYMTH-QLODZENZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST-tagged mTOR (1360 to 2549 residues) expressed in insect cells using GFP-4E-BP1 as substrate incubated for 30 min at 22 degC by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1
InChIKey: RUQKNNVCYAVVBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 474.56, ALogP 1.67, HBA 5, HBD 1, PSA 104.02, QED 0.73
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)Nc1ccc(O)cc1
InChIKey: AHWHLKSVVJATPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.44, ALogP 5.08, HBA 3, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc3s2)cn1
InChIKey: GMRMVTHEWJWSDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-fused human recombinant PI5P4Kbeta expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.47, ALogP 3.24, HBA 8, HBD 1, PSA 89.77, QED 0.58
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCCN3C(=O)c4ccccc4C3=O)cc2O1
InChIKey: VQJXGZTVAUBLMJ-MRXNPFEDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 2.45, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCC[C@@H](c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
InChIKey: QQIAMXDPJRMMQZ-SSEXGKCCSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin transcriptional activity in human HCT-116 cells harbouring TCF/LEF luciferase reporter gene assessed as TCF/LEF reporter activity incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2ccoc2)nnc1N
InChIKey: KEPKTMFCMLJTLT-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: ABAAODMMTWRRFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 183.9 nM (pChEMBL 6.739999771118164)
Descriptors: MW 336.39, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(Br)cc2)o1)NO
InChIKey: YNWLMVWHXKRQRH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.27, ALogP 3.29, HBA 5, HBD 3, PSA 104.46, QED 0.33
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)c(F)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: GUJWSWZIXSWLTL-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.36, ALogP 3.32, HBA 4, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): O=C(NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12)C(F)(F)F
InChIKey: BNMQZFULTNETDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inverse agonist activity at human melatonin MT1 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 362.35, ALogP 3.47, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): CCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: WRPZMLXFPDERQS-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CNCCN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: QNMBQUIJYLNNSV-MFFSMZPXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 891.49, ALogP 2.08, HBA 10, HBD 7, PSA 266.51, QED 0.08
Compound (SMILES): COc1ccc(-n2nc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1
InChIKey: ATBYVQKRVYGWAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.56, ALogP 2.95, HBA 7, HBD 3, PSA 141.23, QED 0.35
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN3CCN(C)CC3)cc(F)c2F)c1.Cl.Cl
InChIKey: HDUAWKGMQBVIQR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.48, ALogP 2.83, HBA 4, HBD 1, PSA 45.39, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: YDUJMIZEUWJICH-CYBMUJFWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 805.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.49, ALogP 2.31, HBA 5, HBD 3, PSA 100.35, QED 0.62
Compound (SMILES): C[C@H](NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: GIWAOCZQDKHGIP-YJBOKZPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Each compound was initially tested at 20 μM and was incubated with 3H-DPN at a concentration equal to the Kd (0.4 nM) of the radioligand in μOR containing Sf9 insect cell membranes. The reaction contained 40 fmol of μOR and was incubated in a buffer of 20 mM HEPES pH 7.5, 100 mM sodium chloride, and 0.1% bovine serum albumin for 1 hour at 25° C. To separate free from bound radioligand, reactions were rapidly filtered over Whatman GF/B filters with the aid of a Brandel harvester and 3H-DPN counts were measured by liquid scintillation. Compounds with more than 25% of 3H-DPN radioactivity were further tested in full dose-response to determine the affinity (Ki) in HEK293 membranes. Subsequently, the 15 analogs were tested in full dose-response for affinity at the μOR and the κOR by the National Institutes of Mental Health Psychoactive Drug Screen Program (PDSP), as were the affinities of compounds 12, PZM21, and their stereoisomers at the μOR, δOR, κOR and nociception receptor.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.46, ALogP 2.93, HBA 3, HBD 3, PSA 64.6, QED 0.73
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCO)c2)cc(C(F)(F)F)c1C#N
InChIKey: HKMHAQBXKINVKU-NSHDSACASA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.38, ALogP 1.54, HBA 7, HBD 2, PSA 107.07, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: FVUKKANXXJOLKI-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human topoisomerase 2-beta assessed as reduction in relaxation of pBR322 DNA measured after 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 5.78, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
InChIKey: CNKXCQYEDYCLBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 420.38, ALogP 4.65, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
InChIKey: YGPZVEMMDGGZOO-MDZDMXLPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 10 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 402.89, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BFIYEIMEFITOEG-OIECWWRSSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from mouse P2Y14R stably expressed in human HEK293 cells by flow cytometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 503.52, ALogP 6.32, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncn(C4CCCCC4)c3n2)cn1
InChIKey: FPCKHJQJUDKSEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.67, ALogP 5.19, HBA 9, HBD 3, PSA 131.06, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: QGJOQSWDMMVMFK-PMERELPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 548.64, ALogP 4.91, HBA 5, HBD 3, PSA 113.76, QED 0.24
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OCC1CC1
InChIKey: KSEMPLIGOKISPC-VLXNSCPQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 796.77, ALogP 6.24, HBA 11, HBD 2, PSA 133.5, QED 0.08
Compound (SMILES): Cl.Cl.NC12CC3CC(C1)CC(NC(=O)OC14CC5CC(CC(NCC(=O)N6Cc7ccccc7C6)(C5)C1)C4)(C3)C2
InChIKey: LBPLGBXPYAWCJM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.7, ALogP 3.99, HBA 5, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): O=C(O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DNNQBMCCWKUMNJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AMC release using Gly-Pro-AMC as substrate by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.43, ALogP 6.49, HBA 5, HBD 1, PSA 70.08, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]nc(-c5cc(F)cc(NC(=O)Nc6cncnc6)c5)c4c3)cc2)CC1
InChIKey: IXAOAKWGJQGTSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of GST-tagged human full-length recombinant TBK1 incubated for 1 hr in presence of ATP by Z'-Lyte based assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 537.6, ALogP 4.61, HBA 7, HBD 3, PSA 114.96, QED 0.29
Compound (SMILES): COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIKey: HLEVNGBZPKFBLQ-WGDIFIGCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 475.56, ALogP 5.11, HBA 4, HBD 2, PSA 49.52, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-NUPXYHBHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 378.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 685.57
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ccncn3)cc2)CC1
InChIKey: QGGLESNNYLSYEA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6 pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 14.33 nM (pChEMBL 7.840000152587891)
Descriptors: MW 392.47, ALogP 1.94, HBA 7, HBD 3, PSA 102.07, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2c(C)nn(C)c2C)c(F)c(-c2ccnc3nc[nH]c23)c1
InChIKey: OIGZERUJQVCATD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to Monolith TM RED-NHS-labelled BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 428.49, ALogP 3.54, HBA 6, HBD 2, PSA 105.56, QED 0.51
Compound (SMILES): Cc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: TZWPOSPOUNTEMU-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.62, ALogP 3.25, HBA 8, HBD 3, PSA 117.65, QED 0.51
Compound (SMILES): COC(=O)C(Cc1c[nH]cn1)NC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: FCGVFJQTWYBUCE-XJDOXCRVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 552.06, ALogP 3.81, HBA 9, HBD 2, PSA 127.15, QED 0.34
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(NC(=O)c3ccc(Cl)cc3)n12
InChIKey: XGNPEMNTGYOWBT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.84, ALogP 3.87, HBA 7, HBD 1, PSA 77.75, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: HCIXIBGWGBUVHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2314 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.64, ALogP 2.42, HBA 6, HBD 2, PSA 95.74, QED 0.66
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cccn2Cc2ccc(Cl)c(Cl)c2)cc1
InChIKey: PTDIKUYYVZZQMP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human HepG2 cells incubated for 24 hrs by dual luciferase reporter assay
Measurement: EC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.77, ALogP 7.48, HBA 3, HBD 0, PSA 22.23, QED 0.28
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](F)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: AUMBLLOUWYMBSQ-QCENPCRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells cocultured with artificial antigen presenting cells assessed as increase in TCR-mediated Jurkat T cells activation by measuring increase in luciferase signal incubated for 6 hrs by Bio-Glo reagent based luciferase assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 643.11, ALogP 7.11, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
InChIKey: RHDRZFXISWDZNM-FGQYDPOTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 944.09, ALogP 0, HBA 10, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)C)cc4C3)ccc2O)cc1C.O=C([O-])C(F)(F)F
InChIKey: KYFFMKAIWPLJQC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to Grp94 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.68, ALogP 5.79, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): O=C(O)COc1cc2c(cc1F)C1(NC(=O)NC1=O)c1cc(F)ccc1-2
InChIKey: OISDOPRQFQUOJX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.27, ALogP 1.49, HBA 4, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
InChIKey: UTFZYZHNIWJQEY-DOTOQJQBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.38, ALogP 5.02, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): CCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: FBROEXNVPDFFCE-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.49, ALogP 4.33, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)n1
InChIKey: KOBDMZOFSXEFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in baculovirus infected Sf21 insect cells by ADP-Glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 726.86, ALogP 1.24, HBA 14, HBD 0, PSA 142.36, QED 0.31
Compound (SMILES): O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIKey: YMEFWDUFQSXCFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsomes CYP1A2 using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 536.51, ALogP 3.69, HBA 6, HBD 1, PSA 100.43, QED 0.42
Compound (SMILES): CC(=O)Nc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: VWNRJPNXHGIHRN-CJEIKORLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 542.64, ALogP 3.19, HBA 6, HBD 5, PSA 126.92, QED 0.34
Compound (SMILES): Cc1cc(CN2CCN(CCNC3C=CC([N+](=O)[O-])c4nonc43)CC2)ccc1-c1cccc(C(=O)Nc2ccccc2CC(=O)O)c1
InChIKey: GVSKLPQCBRNLSP-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Binding affinity to N-terminal Nluc-tagged human succinate receptor 1 expressed in Flp-In-T-REx-293 cells assessed as dissociation constant incubated for 5 mins by NanoBRET assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 651.72, ALogP 4.26, HBA 10, HBD 3, PSA 166.97, QED 0.11
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UFKPGWMKQUSRPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant MAO-B (unknown origin) incubated for 60 mins by luminescence based flow cytometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 592.7, ALogP 6.09, HBA 6, HBD 1, PSA 109.19, QED 0.27
Compound (SMILES): CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: FJTJLIWQEFENKJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.61, ALogP 3.57, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): Cc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: NMYFWYJLWVJPAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): O=c1n(CCCCc2cccc(F)c2)c2ccccc2n1C1CCN(CCCCc2cccc(F)c2)CC1
InChIKey: HKFWSOWZPUPCOX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 T-type Ca2+ channel expressed in HEK293 cells assessed as effect on T-currents in response to -20 mV test pulse at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.66, ALogP 6.76, HBA 4, HBD 0, PSA 30.17, QED 0.21
Compound (SMILES): COc1ccc2nc(CCCN3CCC(c4ccccn4)CC3)sc2c1
InChIKey: BGSFWUHHMGJEBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): Fc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: WGGHIPHDWDVQSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-LSD form 5-HT2A (unknown origin) expressed in Flp-In-T-Rex-293 membrane by Microbeta scintillation counting analysis
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 217.25, ALogP 2.08, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): COc1ccc(F)cc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: PIWRDFLWHLHZRZ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Activation of human cloned muscarinic M3 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.51, ALogP 3.04, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc([N+](=O)[O-])c3)O2)nc(N2CCOCC2)n1
InChIKey: REHZEYOLYQPHLH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal GST-tagged human recombinant DPP-9 short form (1 to 863 residues) expressed in Sf9 cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 474.48, ALogP 2.78, HBA 11, HBD 2, PSA 153.92, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: PCTNLKHCECIXOZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: ODSHIRVEOVEADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 470.6, ALogP 1.53, HBA 5, HBD 1, PSA 104.02, QED 0.71
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(N3CCC4(CCOCC4)C3)cc2)cc(C)n1
InChIKey: XHNXNEGZACBWIQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.54, ALogP 5.07, HBA 4, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): O=C1Cc2ccc(-c3cccc(OC(=O)[C@H]4[C@@H](c5ccccc5)[C@H](C(=O)O)[C@@H]4c4ccccc4)c3)cc2N1
InChIKey: WCHRAUNAFWDBJD-KRCBVYEFSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 503.55, ALogP 5.65, HBA 4, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](CSC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: NIWUSTRVMSEHNV-ASDZUOGYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of human recombinant ERp57 assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 536.51, ALogP 1.47, HBA 13, HBD 1, PSA 168.8, QED 0.39
Compound (SMILES): C[n+]1cccnc1Cl
InChIKey: QZLUCAPHRNBQKI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C125S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.37
Compound (SMILES): Cc1nc(NC(C)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2scc(C)c2n1
InChIKey: IZUQRCIFDMGOBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.5, ALogP 4.42, HBA 7, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): CO[C@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: YRFAWSIUIFNVQA-BYDNTSKGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.47, ALogP 3.03, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): C#CCOc1ccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: TZTXMZAJTSHRRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 498.63, ALogP 4.71, HBA 5, HBD 2, PSA 66.07, QED 0.31
Compound (SMILES): COc1cc(-c2cnc3cc(Nc4cn(C)cn4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: XPSCTAWDRZNUCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 468.46, ALogP 3.98, HBA 8, HBD 2, PSA 94.71, QED 0.41
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: KBOCSGMLIVENJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCNC(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: LBDNOWPWPVBZSU-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human CatD using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.68, ALogP 3.82, HBA 6, HBD 4, PSA 108.92, QED 0.38
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: NNRSLYWHUKPYNM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 388.47, ALogP 4.29, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): CNc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: DHICLAZXDLRRFW-SOIKWTOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of DPCPX from recombinant human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 468.54, ALogP 2.46, HBA 11, HBD 5, PSA 141.49, QED 0.27
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@@H](O)CN2CCc3cccc(C(=O)O)c32)c1
InChIKey: PKASBNFVFWUNOA-RPBOFIJWSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of FD (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.56, ALogP 4.66, HBA 5, HBD 3, PSA 96.02, QED 0.5
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(OC(=O)N1CCNCC1)(C3)C2)N1Cc2ccccc2C1
InChIKey: BKJIFRWLCXKWRT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 2.25, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(Br)c2)c1
InChIKey: JGJNFFIWMLTLRX-DMHOEKEMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full-length human HDAC3 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 536.47, ALogP 5.52, HBA 4, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): C/C(=C\c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: OYWOTPQUBJKMEN-OUKQBFOZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at full length human RXR gamma expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.33, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.72