lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZMHYRFPBRUZUHO-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3281.68
Compound (SMILES): Cn1cc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CCC4)cn1
InChIKey: QJSZCMFUNDAQHU-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 330.39, ALogP 3.1, HBA 5, HBD 2, PSA 85.41, QED 0.56
Compound (SMILES): CCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: RAFZVKIKTBRTOH-IBYPIGCZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2cccc(F)c2F)CC1
InChIKey: OGYKUWFIKQOOPI-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.32, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C(=O)OC[C@H]3CO)n2)c(C(F)(F)F)n1
InChIKey: OWBMLJHHHONAMV-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(Cl)ccc2S1
InChIKey: SRJLAWQOOBJGLP-ZDUSSCGKSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 310.76, ALogP 2.12, HBA 4, HBD 2, PSA 74.95, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WWDUVSWFUPRTGG-OXOGCWQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 2969.59
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: KACOTWUGEBJOFP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 349.89, ALogP 3.76, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CBr
InChIKey: AHTASHQCOAXTTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to human PLK1-PBD (326 to 603 residues) expressed in Escherichia coli BL21(DE3) rosetta cells by microscale thermophoresis analysis
Measurement: Kd = 12770 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.12, ALogP 3.5, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UZYOYWPXHATSOJ-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 976.28, ALogP 7.06, HBA 7, HBD 5, PSA 183.04, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: IQSWUJAPVWADPZ-NMUOTRIQSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Binding affinity to recombinant N-terminal His-tagged MAGEA4-MH domain (unknown origin) expressed in Escherichia coli BL21-(DE3) by isothermal titration calorimetry
Measurement: Kd = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1398.57
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1nc(N)nc2[nH]cnc12
InChIKey: JJOLDUKDYUYQFP-SJCJKPOMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.93, ALogP 4.16, HBA 8, HBD 2, PSA 118.61, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(CC(=O)Nc4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1
InChIKey: RBWVZGKOJYNSAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of His-tagged ABL-V299L mutant (unknown origin) expressed in baculovirus expression system using abltide as substrate in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 594.64, ALogP 4.63, HBA 6, HBD 3, PSA 106.67, QED 0.33
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: NBYYRZCTOHQDEA-PHLQUYMBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 710.53, ALogP 1.49, HBA 18, HBD 5, PSA 248.73, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1
InChIKey: UKTNTTZMSUXXMF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.47, ALogP 2.37, HBA 5, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(NC(=O)Nc4ccc(Oc5nc(NC6CCOCC6)ncc5Cl)cc4)CC3)nn2)cn1
InChIKey: TYENRVJMVUOECY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using kinase substrate 8 incubated for 40 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 605.1, ALogP 4.49, HBA 11, HBD 3, PSA 144.24, QED 0.26
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCONC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCONC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UUDXTFLGGDWHLA-UNCTUWKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa using Mes-DArg-Pro-Arg-AMC as substrate and measured by fluorescence assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 795.95, ALogP -1.3, HBA 10, HBD 15, PSA 370.43, QED 0.03
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cc(O)ccc3F)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: UEOPDLSNUIJOSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M/C797S mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.52, ALogP 4.92, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): [N-]=[N+]=NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LOUJUFOIAGUBJZ-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1060.31
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: QLCPKAMLKRMAOM-AFFHFKCISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 1372.46
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: RGTXIZZIPIKECI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 598.12, ALogP 5.47, HBA 10, HBD 1, PSA 107.81, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1
InChIKey: CLMUEOBXJXGCLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 145.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 638.24, ALogP 5.31, HBA 10, HBD 1, PSA 95.83, QED 0.28
Compound (SMILES): Cc1cccc(COc2cccc(C(=O)Nc3ccc4c(c3)B(O)OC4)c2)c1
InChIKey: FPKBPHYZHFUQTD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.22
Compound (SMILES): O=c1[nH]cc(SCc2ccc(C(F)F)cc2)[nH]c1=O
InChIKey: BYWGQPADKNIGAJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 284.29, ALogP 2.29, HBA 3, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C2/C(=O)Nc3ccccc32)cc1
InChIKey: AIRPNACOHREJBM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.38, ALogP 1.57, HBA 5, HBD 3, PSA 116.73, QED 0.72
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1
InChIKey: PJKZQEQYLPNJGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 445.56, ALogP 4.72, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: IQCKJUKAQJINMK-SZBRSHHCSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant DOT1L (unknown origin) using 3H-SAM/chicken erythrocyte nucleosomes as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by microplate reader method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): O=C(c1cc(O)ccc1Cl)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: LTXWYCQKCIHXJL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.91, ALogP 6.35, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)N/N=C/c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: BBSLRRWTGBLAON-TURZUDJPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length HDAC2 (unknown origin) using fluorophore conjugated substrate by microplate reader assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 460.54, ALogP 4.24, HBA 7, HBD 3, PSA 119.81, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCN=[N+]=[N-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: QSFOHURNLGAWDN-ASDNTLDASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 4153.67
Compound (SMILES): NC(=O)C1CCN(C(=O)Cc2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: KXBVSBOHLCNVAP-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 493.57, ALogP 0.24, HBA 10, HBD 4, PSA 190.47, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: KUYNBCHRXOFGOX-OLTPLRMFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 749.31, ALogP 5.13, HBA 6, HBD 5, PSA 169.29, QED 0.08
Compound (SMILES): CSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: LDTWDDDEUHIPTO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 242.31, ALogP 2.48, HBA 5, HBD 1, PSA 64.69, QED 0.31
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(N4CCCC4=O)cc3)c2c1
InChIKey: BLBCBVKPMLXTDM-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 322.32, ALogP 3.32, HBA 4, HBD 1, PSA 83.64, QED 0.8
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: MENVZXUPTOFKRC-JCNLHEQBSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.55, ALogP 3.47, HBA 8, HBD 4, PSA 136.77, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: APEVIMNVMJPHEE-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Antagonist activity at mouse EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 504.53, ALogP 5.64, HBA 5, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1C
InChIKey: UNKOKUNFRCIYFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.43, ALogP 4.33, HBA 7, HBD 3, PSA 105.07, QED 0.46
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1-c1ccc(-c2c[nH]nc2-c2ccncc2)cc1
InChIKey: UTZZUELNWARHHF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.47, ALogP 3.76, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(C(=O)NC3C4CC5CC(C4)CC3C5)c3ccccc32)cc1
InChIKey: OINLVYRUBHWYKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 443.55, ALogP 4.36, HBA 4, HBD 3, PSA 83.36, QED 0.4
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(OC)nc4)cc23)C1
InChIKey: HQLPQXMASARAFV-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.48, ALogP 3.18, HBA 7, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C(C)C)C4)ncnc3s2)cnc1OC
InChIKey: BEEFOOJDYHKEAX-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.51, ALogP 3.41, HBA 8, HBD 0, PSA 86.67, QED 0.59
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@@H]2C[C@@H]21)c1ccc(Cl)cc1
InChIKey: RXNPEQZHMGFNAY-XLNTUCKNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.02, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): Fc1cc(F)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: XVEJCJVWRORYPM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 446.51, ALogP 4.77, HBA 4, HBD 2, PSA 75.18, QED 0.34
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): Nc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: WIHIMICVVOCQNM-NXCFDTQHSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of PKG1alpha in human HEK293 cells stably expressing VASP assessed as VSAP phosphorylation at Ser 239 incubated for 45 mins by HTRF assay
Measurement: EC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 515.44, ALogP 5.73, HBA 5, HBD 3, PSA 96.02, QED 0.33
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)s1
InChIKey: FRFQGKQMMNGOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.7, ALogP 4.88, HBA 2, HBD 2, PSA 27.82, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)ccc(O)c4CN4C(=O)c5ccccc5C4=O)c3)ccn2)c1
InChIKey: KTEDETIDNJUQIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M/C797S mutant expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 769.81, ALogP 7.63, HBA 10, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): COc1cc2c(cc1OCC(C)C)CC(Cc1ccncc1)C2=O
InChIKey: LCEXEXLUPAXXNC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.41, ALogP 3.72, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): CCC(=O)N(CCc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QANKPCFFLUNJJN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 555.3 nM (pChEMBL 6.25)
Descriptors: MW 364.53, ALogP 4.17, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCC2CCCCC2)c1
InChIKey: CGNWKDGSQDJBSA-MDZDMXLPSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.32, ALogP 3.89, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1
InChIKey: BUWUYDGHWFONNM-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cc(O)ccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: FOKYFSPHYRIEJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 212.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 504.55, ALogP 5.47, HBA 7, HBD 5, PSA 142.26, QED 0.19
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1
InChIKey: SYAPZOACBBPGKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by Lanthascreen TR-FRET assay
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 388.42, ALogP 5.06, HBA 5, HBD 0, PSA 57.9, QED 0.46
Compound (SMILES): CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)nc1
InChIKey: QOUCWMXCPGCHJJ-SAZLYLDSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using 7-ethoxyresorufin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 3.7, HBA 8, HBD 2, PSA 118.92, QED 0.41
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: PFMMJDPMFCVRCB-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc12
InChIKey: FYHSDKCDJZHNOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 418.47, ALogP 4.27, HBA 5, HBD 1, PSA 63.27, QED 0.52
Compound (SMILES): O=C(Nc1nc2cccc([C@@H]3CCC4(CCN(C(=O)[C@@H]5CC5(F)F)CC4)C3)n2n1)C1CC1
InChIKey: QEDMOQUVDLNINX-CVEARBPZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 1924 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: MJKCEEDXZGWAIW-RKROREJRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 944.11, ALogP 6.12, HBA 15, HBD 3, PSA 223.18, QED 0.08
Compound (SMILES): CC1(C)COc2ccccc2C1=O
InChIKey: XGZPZEWXJIKIIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 176.22, ALogP 2.29, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(C)(C)c1csc2nc(Cl)nc(NCc3ccc(O)cc3)c12
InChIKey: ORHDXHDDZQSOCH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.87, ALogP 4.96, HBA 5, HBD 2, PSA 58.04, QED 0.66
Compound (SMILES): O=C(/C=C/C1CCN(Cc2ccc(Cl)cc2)CC1)NO
InChIKey: CEIJUVYDKUWFPZ-ZZXKWVIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.78, ALogP 2.61, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: RRYHKPRASFIXKE-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.16
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)cc(C(=O)NCCOCCOCCOCCC(=O)N2CCC(NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)CC2)c1
InChIKey: DPQKUYBPPCXREN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-2 (333 to 460 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1375.04
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc1
InChIKey: HLPWREJAGHLTIE-MUFRIFMGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 518.6, ALogP 3.59, HBA 6, HBD 2, PSA 139, QED 0.3
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@H](C)C1)c1ccc(Cl)cc1
InChIKey: FOPGPDSJULLECN-MBOZVWFJSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 485.03, ALogP 3.39, HBA 6, HBD 2, PSA 90.46, QED 0.65
Compound (SMILES): O=C1OC(Cc2cccc(F)c2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: CMGMACDNGNBGJM-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 327.36, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(Oc3cccc4ncccc34)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: FIZKRTDRCRAGQS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 680.14, ALogP 8.82, HBA 8, HBD 3, PSA 109.26, QED 0.15
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(OCCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: UUOFTHKMGQZTCU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 589.71, ALogP 6.62, HBA 9, HBD 2, PSA 122, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cccc(NCCC(=O)c2ccccc2)c1
InChIKey: CNIHDIBSXLPWAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2c(n1)CCN(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: ORSGQIQCEFXJJR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.41, ALogP 5.54, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: RINFEVYWSYRNHT-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 525.46, ALogP 5.25, HBA 5, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC(C)C)c21
InChIKey: CBXSLZYODXAFNV-MDZDMXLPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 63690 nM (pChEMBL 4.199999809265137)
Descriptors: MW 740.85, ALogP 4.24, HBA 14, HBD 4, PSA 224.89, QED 0.12
Compound (SMILES): Nc1ccc(Sc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: XCUMFHFQTMVQLW-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 333.42, ALogP 4.43, HBA 5, HBD 3, PSA 79.62, QED 0.48
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)c(F)ccc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: MAVQAJDVYVEQBI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 423.44, ALogP 4.41, HBA 4, HBD 2, PSA 70.83, QED 0.51
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc(C)c1Cl
InChIKey: YZWMRIMTNGCERF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 614.94, ALogP 7.57, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B(O)O)c1
InChIKey: RQXXOBNVVACHIB-UNMCSNQZSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2i subunit using Ac-RLR-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.32
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCCC2)cc1
InChIKey: LUSNDONHBJYYRL-HXUWFJFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 394.45, ALogP 3.44, HBA 3, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): N#Cc1ccc(/N=N/c2ccc(O)c(-c3ccccc3)c2)cc1C#N
InChIKey: RYLITWWKMUTZLB-WCWDXBQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.34, ALogP 5.22, HBA 5, HBD 1, PSA 92.53, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC(N3CC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1
InChIKey: DIQOBESGHNMNPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 498.58, ALogP 3.31, HBA 4, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Br-]
InChIKey: LGNOGOYAWRGGAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 30 mins followed by substrate addition and measured for 10 to 40 mins by fluorescence based assay
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.56
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)(C)C)CC1=O
InChIKey: FBYMUXLPXUHYGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.59, ALogP 3.62, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): c1ccc2c(c1)[nH]c1c(-c3cnn[nH]3)nccc12
InChIKey: BMMILKJVKSZFFG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 75 mins by UV absorbance based analysis
Measurement: IC50 = 19510 nM (pChEMBL 4.710000038146973)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: HXWVYVXJBYTQQT-TZEXNLEWSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 944.98, ALogP 6.69, HBA 11, HBD 4, PSA 177.01, QED 0.07
Compound (SMILES): COc1cccc(Nc2ncnc(-c3cccnc3Nc3c(Cl)c(OC)cc(OC)c3Cl)n2)c1
InChIKey: AERNXUFRWJPKGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 499.36, ALogP 5.75, HBA 9, HBD 2, PSA 103.31, QED 0.31
Compound (SMILES): Cc1cnc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n1C
InChIKey: MNZCKTLRAXXDNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.56, ALogP 2.86, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: XURXHVYEUGEYSW-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 670.13, ALogP 2.85, HBA 6, HBD 5, PSA 154.73, QED 0.17
Compound (SMILES): O=C(O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: STGUKIHJRGHKIB-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 997.16, ALogP 3.72, HBA 10, HBD 5, PSA 222.01, QED 0.06
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccn(-c4ccc(Cl)cc4)n3)=CC[C@@H]12
InChIKey: WOKZBNRBGLSUQX-YPZLOKHQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of human prostate SRD5A1 incubated for 60 mins by scintillation counter
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.04, ALogP 6.84, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: IJWUYUIIQAPSDU-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by measuring inhibition constant
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 638.79, ALogP 3.12, HBA 6, HBD 7, PSA 173.68, QED 0.09
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)C(N2CCOCC2)CC3)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: REYXHNVDPHJGIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 614.79, ALogP 4.92, HBA 7, HBD 2, PSA 96.13, QED 0.35
Compound (SMILES): CCc1ccc(C2CC(c3ccc(CN4CC(C(=O)OC)C4)cc3)=NO2)cc1
InChIKey: OASBDMWLADFAQY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.47, ALogP 3.72, HBA 5, HBD 0, PSA 51.13, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: UBEKEJRTUMLGFO-JRJABSJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 728.89, ALogP 1.46, HBA 8, HBD 6, PSA 192.19, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCn1cc(CN(C)C)nn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BKQDZZIFFXVYBH-XJCLVHIMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.48, ALogP 1.1, HBA 5, HBD 3, PSA 113.46, QED 0.36
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CC(N(C)C)C2)cc1
InChIKey: PKUDSBMXDFJITK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.56, ALogP 4.66, HBA 3, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CC(C)c1c(-c2ccncc2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: LZBQEOOGVHEDRW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 319.45, ALogP 4.82, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(C(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVXGEBRJMNHODI-CVNFAVJWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.62, ALogP 2.29, HBA 10, HBD 4, PSA 143.65, QED 0.37