lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: GKXXLTRYYFOADS-GDAVRZBZSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.672 nM (pChEMBL 9.170000076293945)
Descriptors: MW 3971.41
Compound (SMILES): CN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: IPQWNMYTXBPMAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.54, ALogP 2.94, HBA 6, HBD 2, PSA 77.81, QED 0.45
Compound (SMILES): COc1ccc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: SPIDLZYVYQNZOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.42, ALogP 3.68, HBA 7, HBD 2, PSA 93.46, QED 0.4
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cccc(Cl)c2Cl)CC1=O
InChIKey: BJVYRJQTNUFHBU-RAXLEYEMSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of GST-tagged LC3B (unknown origin) using biotin-labeled LBP2 as substrate preincubated with compound for 12 hrs followed by substrate addition and measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.26, ALogP 3.04, HBA 4, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1ccccc1
InChIKey: KVCJCPDFGGEKAQ-XDZXDJIYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.61, ALogP 1.71, HBA 5, HBD 4, PSA 141.83, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: ZIZAGKWTJFKACS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 725.79, ALogP 4.95, HBA 11, HBD 2, PSA 152.92, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCOCC1
InChIKey: NYOBQZJUIUHVBW-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 536.63, ALogP 0.76, HBA 6, HBD 4, PSA 151.06, QED 0.37
Compound (SMILES): CN1CCC(C)(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: WXEBVXDREGFRDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 365.4, ALogP 4.16, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21
InChIKey: VGHVZCFUQTUMGW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 320.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 310.74, ALogP 2.93, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UHAGWFCSGCXVDX-XPJKXGISSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 1800.06
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: SOTMTCKTVAJXDO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human U2OS cells assessed as reduction in CDK1 phosphorylation measured for 1 hr by Western blot analysis
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 603.73, ALogP 3.58, HBA 12, HBD 1, PSA 113.13, QED 0.26
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(CO[C@@H]3CCCN3CCC(=O)NCCOCCOCCC(=O)N[C@@H](C(=O)N3[C@H](O)CC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: IUCSTKVIBMNYLW-JGYJGYTHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H23 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1233.91
Compound (SMILES): CNc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: UUCRYIHDDAYXIQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 26.48 nM (pChEMBL 7.579999923706055)
Descriptors: MW 361.19, ALogP 3.94, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(-n3cccn3)cc2)CC1.[I-]
InChIKey: PNVXDAPPMOCWTD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Partial agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.42, ALogP 2.55, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: SOQPPTRKIZLQFU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 378.48, ALogP 3.9, HBA 6, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCc4ccccn4)n(C)n3)n2)c1
InChIKey: STLHAEMNZHIXLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 4945 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.49, ALogP 3.56, HBA 7, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCCC1
InChIKey: DJKYLZQWZXINPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 464.52, ALogP 2.42, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(C#N)cc1)C(C)(C)C
InChIKey: XQBXMURXWMRPQC-FGTMMUONSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.48, ALogP 0.69, HBA 5, HBD 3, PSA 122.53, QED 0.67
Compound (SMILES): CN(c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1)C(C1CC1)C(F)(F)F
InChIKey: DOMVMISAWONYOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 392.39, ALogP 2.86, HBA 8, HBD 2, PSA 97.78, QED 0.69
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)C1
InChIKey: VQBHHVIUAXNAOC-JOCHJYFZSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)nc23)cc1OC
InChIKey: OWOSQKHAXYRPJD-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.51, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccco2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: OWEYOLNPFYCCIR-MKLINRJFSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 572.64, ALogP -0.01, HBA 9, HBD 5, PSA 204.58, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3ccc(F)c(Cl)c3)c2)cc1O
InChIKey: ILSRWNQGDYIHOS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 358.76, ALogP 4.69, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1)C(=O)NCc1ccccc1
InChIKey: QOTBHKUABHMCMR-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 583.09, ALogP 5.09, HBA 5, HBD 6, PSA 142.99, QED 0.06
Compound (SMILES): COc1ccc(-c2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: CDBSBVLXKIPRPP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 247.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): CCC[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GAXBYFAKJXLVSV-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.47, ALogP 1.96, HBA 6, HBD 2, PSA 108.83, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: XFXZFYHZEFEODL-VIJSPRBVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 542.64, ALogP 1.58, HBA 5, HBD 4, PSA 141.83, QED 0.31
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Cl)cccc1-c1ccccc1
InChIKey: DSJJDPPPWBCNRJ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 813.31, ALogP 5.59, HBA 10, HBD 5, PSA 203.98, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
InChIKey: PMLVTAUALHGTDV-NVRCGLLASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 695.81, ALogP -4.67, HBA 15, HBD 13, PSA 356.43, QED 0.04
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN=C(N)N)cc3)nc3ccccc3c2[nH]1
InChIKey: QFTJXNRZZRUMOH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 551.78, ALogP 7.89, HBA 4, HBD 4, PSA 118, QED 0.05
Compound (SMILES): Nc1nc(-c2cccs2)nc2[nH]c(-c3cccs3)nc12
InChIKey: YLJZJILCUFFMCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 299.38, ALogP 3.39, HBA 6, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CCCOc1cc(F)cc(S(=O)(=O)N(C)C[C@@H](N)c2cccc(N(C)C)c2)c1
InChIKey: HIRXOCMEITWNEO-HXUWFJFHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Positive allosteric modulation of GCase in human Fibroblast cells using GBA1-FQ2 as substrate preincubated for 24 hrs followed by substrate addition and measured after 3 hrs by Hoechst 33342 staining based imaging analysis
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.53, ALogP 3, HBA 5, HBD 1, PSA 75.87, QED 0.69
Compound (SMILES): Cc1c(Nc2cc(Cc3ccc(F)cc3)ccn2)cccc1C(=O)NCCO
InChIKey: ACGSOVKNYZBNOW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 379.44, ALogP 3.59, HBA 4, HBD 3, PSA 74.25, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1
InChIKey: YFDASBFQKMHSSJ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.42, ALogP 5.5, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(N)c3ccccc3n2)cc1.Cl
InChIKey: KFIYXDJGMIBSOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 = 262.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: MMSCCMDRSZEVSZ-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 565.61, ALogP 0.97, HBA 7, HBD 5, PSA 188, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: RABMVVODLIKPSL-QJOMJCCJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity to human aromatase assessed as inhibition constant by Cheng-Prosuff equation based analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.91, ALogP 5.82, HBA 3, HBD 1, PSA 55.4, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3(CC(N4CCCC4c4ccccc4C4CC4)C3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FXZNVBFTWMCAIT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 832, ALogP 7.9, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)s1
InChIKey: HJIRNKSTJOICTI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.51, ALogP 4.51, HBA 5, HBD 0, PSA 46.84, QED 0.51
Compound (SMILES): NCC(=O)NCCCCCn1nnc(-c2ccccc2)n1
InChIKey: QPOIHWQNKXYOOX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 288.36, ALogP 0.59, HBA 6, HBD 2, PSA 98.72, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)s1
InChIKey: APZVSNNUXNZYNI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 314.45, ALogP 3.45, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC1(c2ccccc2)CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: GEKHBHVHWBDNKI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 786.91, ALogP 8.4, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: VTTOWVAZFZVQQO-OUDXUNEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 137.74 nM (pChEMBL 6.860000133514404)
Descriptors: MW 554.61, ALogP 4.44, HBA 9, HBD 3, PSA 138.8, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PJRNMXOGBIHZFJ-MMTZMCTCSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 588.72, ALogP 0.92, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](Cc2ccccc2)C(=O)[O-])[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.[Na+]
InChIKey: AKHPPMSIQFCCHH-KWLMBRAGSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to recombinant human E-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 794.8, ALogP -0.13, HBA 17, HBD 6, PSA 263.5, QED 0.09
Compound (SMILES): O=C1CN2c3c(cccc3[C@H]3CN(CCCOc4ccc(F)cc4)CC[C@H]32)N1
InChIKey: MXIJXDUPULMKIE-UYAOXDASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIKey: KLVWGRQAXNOKKU-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 566.43 nM (pChEMBL 6.25)
Descriptors: MW 314.36, ALogP 0.25, HBA 4, HBD 3, PSA 112.57, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(CCNC(N)=O)c2c1
InChIKey: BWYXKGUCRNDMFB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Antagonist activity at human MT2 receptor by BRET assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 233.27, ALogP 1.39, HBA 2, HBD 3, PSA 80.14, QED 0.75
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)C(C)(C)CN(C[C@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIKey: XYWYBTMWNJNVPU-DQEYMECFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: PRMT5 Cell Target Engagement (TE) Assay: The PRMT5 TE assay is a biomarker assay for identifying compounds that inhibit symmetric dimethylation of arginine (SDMA) of PRMT5 substrates. This assay detects symmetrically dimethylated nuclear proteins using high content imaging technology. Detection of the expression of symmetrically dimethylated nucleo proteins is through a mixture of primary rabbit monoclonal antibodies to SDMA (CST 13222), which in turn recognized by an Alexafluor 488 dye-conjugated anti-rabbit IgG secondary antibody. The IN Cell Analyzer 2200 measures nuclear Alexafluor 488 fluorescent dye intensity that is directly related to the level of expression of symmetrically dimethylated nuclear proteins at the single cell level. Nuclear AF488 dye intensities are compared to the mean value for DMSO treated cells (MIN) to report percent of inhibition for each compound-treated well.In this assay, the cell potency (EC50) of each compound was determined from a ten point (1:3 serial dilution; top compound concentration of 10000 nM) titration curve using the following outlined procedure. Each well of a BD falcon collagen coated black/clear bottom 384-well plate was seeded with 4000 MCF-7 cells and allowed to attach for 5 hours. Media from cell plate was removed at 0.5 mm above the bottom of the plate and replaced with 30 μL of fresh media containing 1.2× compounds in 0.1% DMSO. Cells were treated for 3 days in 37° C. CO2 incubator. On day 3, cells were fixed with Cytofix, permeablized with 0.4% Triton-X-100/Cytofix, and washed with D-PBS without Ca/Mg. Cells were blocked with Licor Odessey blocking reagent for one hour at room temperature, followed by incubation with anti-SDMA (1:1000) antibody at 4° C. overnight. 1° antibody was removed, followed by three washings with DPBS without Ca/Mg and 0.05% Tween20. Hoechst (5 μg/ml), Cell Mask deep stain (1:2000) and Alexa488-conjugated goat anti-rabbit IgG (2 μg/mL) was added for 1 hour at room temperature. A final washing step (three washes) was performed before sealing plate for imaging on In Cell Analyzer 2200. Images from analyzer were uploaded to Columbus (at WP) for image analysis. IC50 values were determined by 4 parameters robust fit of percent fluorescence units vs. (Log10) compound concentrations.
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 491.64, ALogP 2.31, HBA 6, HBD 3, PSA 97.8, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccsc4)n3c2)cc1)N1CCOCC1
InChIKey: XEPPZNCGRACPGZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.48, ALogP 4.2, HBA 5, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): CCCC(CCC)c1nc2c(Oc3ccc(Cl)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: BARABCJCNNAQAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 428.36, ALogP 7.89, HBA 3, HBD 1, PSA 50.8, QED 0.33
Compound (SMILES): CCOc1ccc2oc(=O)cc(C3SC(N(C(C)=O)[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)=NN3C(C)=O)c2c1
InChIKey: NCSULLSYUMTAPU-BCYQGVSMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 705.7, ALogP 1.99, HBA 16, HBD 0, PSA 206.85, QED 0.21
Compound (SMILES): Cn1c(C(=O)O)cc2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: HSOWWQBQXSIIOB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 594.54, ALogP 7.93, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2[nH]1
InChIKey: CUXKGZJSDUHGOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.32, ALogP 2.74, HBA 5, HBD 2, PSA 93.62, QED 0.57
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(N(C)[C@H]3CC[C@H](C#N)CC3)nc21
InChIKey: WLDUMAVUYDEPLO-JOCQHMNTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.46, ALogP 2.6, HBA 9, HBD 2, PSA 121.57, QED 0.71
Compound (SMILES): Cc1cc(C#N)ncc1N(C)c1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: UEQMNZLWTUTJFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.42, ALogP 2.43, HBA 10, HBD 2, PSA 134.46, QED 0.54
Compound (SMILES): C[C@@H](N)C(=O)Nc1ccc(-c2ccco2)cc1
InChIKey: CEYXITCJCQGOGU-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 230.27, ALogP 2.23, HBA 3, HBD 2, PSA 68.26, QED 0.85
Compound (SMILES): O=C(Nc1nc2ccc(O)cc2s1)C1CCCCC1
InChIKey: TVVDFBVVLHQMCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 276.36, ALogP 3.52, HBA 4, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCOCC5)nc4)cc23)cc1OC
InChIKey: AHJNWODKVDLHDB-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 4.15, HBA 6, HBD 1, PSA 72.5, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: CGZOWHSZDGSPOZ-VGMFXRGYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.64, ALogP 1.4, HBA 6, HBD 3, PSA 133.91, QED 0.27
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCN(C)CC4)cc3OC)c12
InChIKey: LEPLBHRIQVKSLS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 2.42, HBA 9, HBD 2, PSA 97.36, QED 0.49
Compound (SMILES): CCC1(CCc2ccccc2)NC(=O)N(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: WZUBWDFMPJHXBA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 445.32, ALogP 3.82, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CCCCCCCCCCCCC/C=C/C[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC.N
InChIKey: GJZWKMSUXAGKMH-CARKWVRUSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Binding affinity to cPLA2-alpha using POPC as substrate assessed as equlibrium dissociation constant by SPR analysis (Rvb = 47 +/- 30 10^-8M)
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 601.89, ALogP 10.71, HBA 3, HBD 3, PSA 95.86, QED 0.04
Compound (SMILES): CCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: YANFJUZPCPHVNG-QKBZBAIHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 572.71, ALogP 2.97, HBA 7, HBD 3, PSA 143.44, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Oc3cccc(Cl)c3)c2)cc1O
InChIKey: IBJXBXCXJJSLMS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 341.75, ALogP 4.6, HBA 4, HBD 2, PSA 79.65, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(CN(CC2CC2)C(=O)NC(C)(C)C)c(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: ARHQGFNNEONRES-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXRalpha transfected in HEK293T cells co-transfected with FXRE-luciferase assessed as inhibition of CDCA-activated FXR transactivation measured after 24 hrs by cell-based dual-luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 544.72, ALogP 4.98, HBA 6, HBD 2, PSA 108.05, QED 0.39
Compound (SMILES): Nc1ccc(-c2ccco2)cc1
InChIKey: QSKZDXHSTLCYPB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 159.19, ALogP 2.53, HBA 2, HBD 1, PSA 39.16, QED 0.65
Compound (SMILES): O=c1ccc2cc(-n3cc(CNc4ccc(Br)cc4)nn3)ccc2o1
InChIKey: NVTHGBZWUCGTAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.23, ALogP 3.75, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)Nc2cccc3ccccc23)[C@@H]1c1ccccc1
InChIKey: IVOGPSFDXMYVTN-CQJMVLFOSA-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 analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.5, ALogP 5.68, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccccc2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QAGJBUHXUXXXNX-JTGDWONASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.6, ALogP 1.39, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: COVOAONOMYHKDP-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 5.459 nM (pChEMBL 8.260000228881836)
Descriptors: MW 3942.42
Compound (SMILES): CC(=O)N[C@@]1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1(C)C
InChIKey: LNEHOBMDKKUHHQ-SQVYLTPJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 506.6, ALogP 1.13, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C(F)(F)F)c1cc(Cl)c(F)cc21
InChIKey: IQRADVJVGLEPFM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 285.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.73, ALogP 4.08, HBA 5, HBD 0, PSA 52.71, QED 0.46
Compound (SMILES): Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: GFTVDKFRDANWES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1)NCc1ccccc1
InChIKey: ZJWSTYBTZXKCGE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.47, ALogP 2.7, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCCc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)cc1
InChIKey: VZOWIAHYIFHTDC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.45, ALogP 0.73, HBA 7, HBD 5, PSA 154.24, QED 0.35
Compound (SMILES): CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: ULRBAUVMGRJVES-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 833.21 nM (pChEMBL 6.079999923706055)
Descriptors: MW 387.41, ALogP 1.02, HBA 6, HBD 3, PSA 155.71, QED 0.29
Compound (SMILES): CN1CC(O)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: DXVSWMIEDCGUOP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.79, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): COc1ccc(-c2cc3[nH]nc(C4CC4)c3n(-c3ccc(OC(F)F)cc3)c2=O)cc1
InChIKey: JTWWXAUUAZCEKL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 423.42, ALogP 4.87, HBA 5, HBD 1, PSA 69.14, QED 0.48
Compound (SMILES): CC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1
InChIKey: DNUGBODRUHPSOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 329.35, ALogP -0.21, HBA 5, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): Cc1c(CN2CCC(NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)CC2)cccc1-c1ccccc1
InChIKey: QDWVKTJZSXXGBR-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of candida albicans CYP51 14alpha demethylase activity incubated for 30 mins by HPLC analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.55, ALogP 6.31, HBA 5, HBD 2, PSA 53.32, QED 0.26
Compound (SMILES): O=C(Nc1ncc2ncc(-c3cn[nH]c3)cc2n1)NC1CCCC1
InChIKey: FTBVOTPFSOMUEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 323.36, ALogP 2.48, HBA 5, HBD 3, PSA 108.48, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2cccc(C(F)(F)F)c2)C1=O)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: IIRZRWSQPNYQNC-HQHXSWNVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.59, ALogP 2.4, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CN1CCC(NC(=O)[C@H]2CC[C@H](NC(=O)c3cnc4nc3Nc3ccc(Cl)c(c3)OC/C=C\CN4)CC2)CC1
InChIKey: HZJTYICHFKEZPB-GAQYGLQYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.1, ALogP 3.73, HBA 8, HBD 4, PSA 120.51, QED 0.42
Compound (SMILES): Cc1nc2c(-c3cccc(Cl)c3Cl)c[nH]c2cc1CN1CCNCC1
InChIKey: SSRQTWWMQTYMFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human HCC827 cells harboring EGFR del 746 to 750 mutant assessed as inhibition of ERK phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.3, ALogP 4.25, HBA 3, HBD 2, PSA 43.95, QED 0.72
Compound (SMILES): CC(=O)OCCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: XVOOVVYKXMMPBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.79, ALogP 3.72, HBA 4, HBD 0, PSA 48.3, QED 0.44
Compound (SMILES): COc1cccnc1Nc1nccc(N2CCCn3nc(C#CC(C)(O)c4nccs4)cc32)n1
InChIKey: YCCZCIYRAJKNNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 432.61 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): O=C1Nc2cccc(OC3CCCOC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: BNUXNMGESHTNHZ-DHDCSXOGSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 361.4, ALogP 3.61, HBA 4, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): COc1ccc(CN2CCC(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: CFDFRNBGCRZVMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 660.77, ALogP 7.15, HBA 8, HBD 2, PSA 111.25, QED 0.15
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CCN2
InChIKey: RVMVPBZDKHOVRJ-HYXAFXHYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 368.44, ALogP 2.69, HBA 7, HBD 4, PSA 114.19, QED 0.48