lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIKey: QPFULOVOQBJRIP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 476.58, ALogP 4.61, HBA 7, HBD 0, PSA 86.55, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: APBMVSVFUNCREJ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.51, ALogP 3.06, HBA 6, HBD 3, PSA 103.01, QED 0.53
Compound (SMILES): CCOc1ccccc1S(=O)(=O)NC(=O)C(c1cccc(OC)c1)N1CCc2c1cccc2N(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: SZMNZEANXQICFB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 721.85, ALogP 4.91, HBA 9, HBD 2, PSA 159.62, QED 0.19
Compound (SMILES): C#CCN(C)CCCCCCOc1ccc2c(c1)OCCC2=O
InChIKey: HSHBUQNGVSXEBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 315.41, ALogP 3.16, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C)cn2)c1OC
InChIKey: FRYJARBJFRUEJK-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.47, ALogP 2.7, HBA 8, HBD 3, PSA 131.02, QED 0.52
Compound (SMILES): CNC(=O)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1cccc(-c2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: NNPWWDDQFNFWQK-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 679.82, ALogP 5.06, HBA 6, HBD 1, PSA 120.93, QED 0.22
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(Br)ccn1
InChIKey: CGMMJXGAFOCECQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 341.21, ALogP 4.18, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)cc1Cl
InChIKey: MROGNWULDCOZAA-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCCCC1)OCCO2
InChIKey: GVIIALXPLGHLMC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.4, ALogP 3.88, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)c2ccncc2)C4)cc1NC(=O)c1ccco1
InChIKey: TURPVNVCZUWMIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 539.62, ALogP 4.94, HBA 9, HBD 2, PSA 116.49, QED 0.31
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@@H](O)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RNDOXYPXMIYXSK-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 341.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.43, ALogP 4.99, HBA 6, HBD 2, PSA 105.62, QED 0.45
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(=O)n(C)ccc23)CC1
InChIKey: DBLKIUUMNQRJTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 473.5, ALogP 4.51, HBA 5, HBD 2, PSA 79.26, QED 0.58
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)N(C)c2ccc3ccccc3n2)n1
InChIKey: PZJXLKCIMOAAOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 318.6 nM (pChEMBL 6.5)
Descriptors: MW 387.45, ALogP 4.14, HBA 6, HBD 1, PSA 88.83, QED 0.57
Compound (SMILES): COc1ccc2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)nnc2c1
InChIKey: GMJKPWYOVYYMIA-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 406.36, ALogP 2.7, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1CCc2ccc(Cl)cc21
InChIKey: HBEAZXOGFOMJAE-FGZHOGPDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.9, ALogP 4.7, HBA 2, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: FACXBHXDAKYDAL-SOPNVEKASA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3734.28
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCCNC4)nn23)c(C(N)=O)n1
InChIKey: CPGVCDZRVOVCRN-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 383.42, ALogP -0.02, HBA 9, HBD 4, PSA 144.26, QED 0.48
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCS(=O)(=O)CC4)nc3)cc12)c1ccccc1F
InChIKey: WPAUVOWBCWKNRC-MRXNPFEDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.01, ALogP 4.89, HBA 7, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIKey: IYZQSKKNYVZPFH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.45, ALogP 4.23, HBA 5, HBD 2, PSA 92.67, QED 0.43
Compound (SMILES): Cc1nc(Nc2cnc3c(c2)OCC(=O)N3C)nc2c1ncn2CC1CC1
InChIKey: VXKAPVMLIBICJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.4, ALogP 2.04, HBA 8, HBD 1, PSA 98.06, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccc(O)c(O)c3)cc2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: WVYXHYCDEPEXKY-MHZLTWQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of human full length recombinant tau-441 expressed in Escherichia coli assessed as inhibition of heparin-induced protein aggregation by measuring reduction in fluorescence intensity incubated for 72 hrs by Proteo-stat fluorescence aggregation assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.67, ALogP 4.86, HBA 6, HBD 3, PSA 70.41, QED 0.38
Compound (SMILES): C[C@@H]1C[C@H](Nc2c(C(N)=O)cnc3[nH]ccc23)CCN1Cc1cccc(Cl)c1
InChIKey: HWIFFMRJNQSIQA-CZUORRHYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 397.91, ALogP 3.78, HBA 4, HBD 3, PSA 87.04, QED 0.61
Compound (SMILES): O=S(=O)(Oc1cccc2cccnc12)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: DNDVTGUQWRPXNH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.53, ALogP 4.51, HBA 7, HBD 2, PSA 105.95, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZKGZJQFDSIDZLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.55, ALogP 1.16, HBA 5, HBD 2, PSA 95.74, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIKey: FIYSOPDOHUIPKX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.71, ALogP 4.84, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2cc(C)ccc2-c2nnn[nH]2)cc1
InChIKey: IJPLRSFKLVMFKP-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.56, ALogP 6.35, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2nc(C)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC
InChIKey: SCJAFDTZIMGDML-LGJNPRDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by Kinase-Glo luminescence assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 490.52, ALogP 2.99, HBA 10, HBD 1, PSA 121.98, QED 0.28
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCOC[C@@H]5N)cn4)n3)cc12
InChIKey: IAVNMOWUUFWWOD-DLBZAZTESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 462.52, ALogP 1.18, HBA 11, HBD 4, PSA 149.83, QED 0.33
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1cccnc1
InChIKey: XNSKWUIYMLJLAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.43, ALogP 2.43, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc2)C(=O)c2ccccc21
InChIKey: OOPUQETUVRNFID-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity 20S proteasome beta subunit 5 of human MCF7 cells using fluorogenic substrate Suc-LLVY-AMC after 1 hr by fluorescence analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 474.33, ALogP 4.48, HBA 6, HBD 2, PSA 105.23, QED 0.57
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@@H](C(=O)Nc2cc(S(N)(=O)=O)ccc2C)C2=CCC=CC2)cc1OC.O=C(O)C(F)(F)F
InChIKey: RQOVQIZJHNAMSV-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 541.63, ALogP 2.13, HBA 7, HBD 5, PSA 172.7, QED 0.18
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1C1CC1)C(N)=O
InChIKey: IIEHSUBEFAWJJT-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 75195 nM (pChEMBL 4.119999885559082)
Descriptors: MW 342.41, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCNC(c2ccnc3ncnn23)C1
InChIKey: VQYNGFOCBVXTTI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.47, ALogP 1.85, HBA 7, HBD 1, PSA 75.42, QED 0.75
Compound (SMILES): CCn1c(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)nc2ccccc21
InChIKey: XBJNLLWRRSZZRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.42, ALogP 3.39, HBA 8, HBD 0, PSA 77.28, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PAQBVDRSJSOVGY-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.52, ALogP 3.99, HBA 6, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2c(Cl)cccc2Cl)cc1
InChIKey: DJNJYSLZRUKJQC-VVEOGCPPSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 567.46, ALogP 5.37, HBA 8, HBD 3, PSA 131.32, QED 0.21
Compound (SMILES): COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C4(CC(=O)O)COC4)c3)CC2)c1
InChIKey: IVYMTCSXVZUXCE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 615.77, ALogP 6.13, HBA 7, HBD 1, PSA 101.43, QED 0.28
Compound (SMILES): FC(F)(F)c1cc2cc(c1)OC/C=C\CCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIKey: FAMLELDKQOPNEV-RQOWECAXSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 496.42, ALogP 5.86, HBA 7, HBD 2, PSA 84.85, QED 0.32
Compound (SMILES): C=CCN(C)C(=O)c1cnc2[nH]cc(-c3cc(OC)c4ncccc4c3)c2c1
InChIKey: XXESSEQCCTULKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 372.43, ALogP 4.04, HBA 4, HBD 1, PSA 71.11, QED 0.54
Compound (SMILES): CCNc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIKey: GYAXBTTXPPKNTP-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 319.2 nM (pChEMBL 6.5)
Descriptors: MW 430.56, ALogP 4.9, HBA 6, HBD 2, PSA 73.39, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: CAJSUFUDKGFKRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 460.49, ALogP 0.59, HBA 6, HBD 2, PSA 135.33, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-c2cnc3c(c2)c(-c2ccc4nonc4c2)cn3-c2ccc(OC)cc2)cc1
InChIKey: IUGGRVCPCZIVBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.52, ALogP 6.08, HBA 8, HBD 0, PSA 92.27, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccccc3F)ccc12)NO
InChIKey: IBHDUNCJEUCFKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 398.44, ALogP 4.15, HBA 4, HBD 4, PSA 107.11, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: BTZJBCHDBVCPGU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.69, ALogP 5.69, HBA 7, HBD 2, PSA 128.17, QED 0.23
Compound (SMILES): CCCCCn1cc(-c2ccccc2C(F)(F)F)nc1N.Cl
InChIKey: WFUYCKYXYGCNBN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 297.32, ALogP 4.34, HBA 3, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): COCCN(Cc1ccc(Cl)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIKey: ORDCYTDJLWGOLJ-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 addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.96, ALogP 3.58, HBA 7, HBD 0, PSA 73.66, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc(C#N)c2)n(OCc2ccc(C#N)cc2)c1C(=O)O
InChIKey: JLOKENLSGFWDSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH generating system addition and measured after 120 mins by LC-MS/MS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.36, ALogP 2.93, HBA 6, HBD 1, PSA 111.93, QED 0.75
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C3CCCCC3)nc12
InChIKey: SSQHDFZENWGTNQ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.62, ALogP 4.99, HBA 8, HBD 2, PSA 87.45, QED 0.39
Compound (SMILES): COc1ccnc(NC(=O)Cc2ccc(C)c(C)c2)c1
InChIKey: ZZRNFOUTGAJQFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.33, ALogP 2.89, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CC1CC1
InChIKey: JSRQZDANZDRJOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-Ahx-DPPLHSpTAI-NH2 binding to Plk1 PBD (unknown origin) expressed in bacterial expression system measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 290.32, ALogP 2.26, HBA 5, HBD 1, PSA 55.09, QED 0.74
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1C#N
InChIKey: KVMLBBGAFJNSKA-XDZBLDGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 452.94, ALogP 7.16, HBA 2, HBD 2, PSA 76.88, QED 0.24
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccc(F)cc2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: PVOUNDRVIFNRES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 509.6, ALogP 2.98, HBA 4, HBD 1, PSA 62.89, QED 0.53
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(F)c(O)c(F)c1
InChIKey: KPYPYFCCJXRXPM-WDZFZDKYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.26, ALogP 2.85, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc2c(NC(=O)CCCCCCC(=O)NO)n[nH]c2c1
InChIKey: NZPNDRAJSSSGPL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 410.47, ALogP 4.02, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): COc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: QLLXKLMQMYRBID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human 5-HT1A receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-8-OH-DPAT (final concentration 1 nM, Kd 0.8 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 0.1 mM EDTA, 0.1% ascorbic acid) were transferred to polypropylene 96-well microplate using 96-wells pipetting station Rainin Liquidator (MettlerToledo). Serotonin (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 27° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 438.9, ALogP 4.1, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COC(=O)[C@@H](Cc1cncnc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: HUSWHSZDQHCTAL-GOSISDBHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.45, ALogP 2.36, HBA 5, HBD 2, PSA 93.21, QED 0.78
Compound (SMILES): O=C(c1ccc(N2CCCC2)cc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: MEGAEERTOWNKHC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 537.64, ALogP 6.04, HBA 7, HBD 1, PSA 80.76, QED 0.29
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: BAJIXIUEAFCSGI-CYYJNZCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 451.45, ALogP 2.63, HBA 10, HBD 3, PSA 190.9, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3ccccc3)N2)c1O
InChIKey: YAIRJYKCPPEBIW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.88, ALogP 2.87, HBA 6, HBD 3, PSA 107.86, QED 0.67
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCN(C)CC3)c2c(=O)[nH]1
InChIKey: WYABGFDPMDONNP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.61, ALogP 3.88, HBA 6, HBD 1, PSA 74.23, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(-c2nc(/C=C3\SC(NCC(C)(C)CO)=NC3=O)cs2)c1
InChIKey: RTTBAJMRWXATIB-SXGWCWSVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.65, ALogP 2.61, HBA 8, HBD 3, PSA 123.99, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
InChIKey: JHWVNNYOQMFKQF-UHFFFAOYSA-N
Target: Integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: T1QYY3
Assay: Binding affinity to wild type HIV1 integrase G140S/Q148H mutant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.52, ALogP 0.93, HBA 7, HBD 3, PSA 133.63, QED 0.55
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(C3CC3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: ISKGDINYSCSGQV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 367.38, ALogP 4.58, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): CCCCCn1cc(-c2ccccc2Cl)nc1N.Cl
InChIKey: JSUXHCJJPQJOTG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 263.77, ALogP 3.98, HBA 3, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(C(=O)NO)cc4)c3n2)cn1
InChIKey: TVMUCZDLQIKGHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 504.55, ALogP 1.64, HBA 11, HBD 3, PSA 139.55, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCF)[C@@H](O)[C@H]1O
InChIKey: CSRXWADQGRCOEH-FLNNQWSLSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.29, ALogP -1.89, HBA 9, HBD 4, PSA 148.41, QED 0.51
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)c(Cl)c2F)CC1
InChIKey: DZNQCJQHYLAPOE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.91, ALogP 4.75, HBA 3, HBD 2, PSA 40.29, QED 0.59
Compound (SMILES): CCN(C)C(=O)OC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: GRDWZBWUIQBIEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 2.71, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5ccccc5[nH]4)c3c2)c1
InChIKey: VBIFDVXGPKBFPQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.46, ALogP 4.88, HBA 3, HBD 3, PSA 69.39, QED 0.41
Compound (SMILES): CCc1c(F)cccc1Oc1ncnc2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: YRQNOZJAVUWWJH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293-T-REx cells assessed as decrease in riluzole-induced calcium response preincubated for 5 min followed by riluzole stimulation by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.83, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.72
Compound (SMILES): c1cnn2ncc(-c3ccnc4[nH]ccc34)c2c1
InChIKey: JJGMBFIFSOWZTR-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 235.25, ALogP 2.27, HBA 4, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1nn(C[C@H](C)CO)c2ncnc(N)c12
InChIKey: UIBHICCEMVZLJH-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated Qpatch electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.95, ALogP 4.67, HBA 7, HBD 3, PSA 118.95, QED 0.32
Compound (SMILES): Nc1ncc2cccc(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)c2n1
InChIKey: KEIIBASGNFWEPN-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 504.52, ALogP 5, HBA 7, HBD 4, PSA 117.43, QED 0.27
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ICAVJFZAMZEZFA-NTUHNPAUSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of transport activity of human GLUT1 expressed in hexose transporter deficient VW4000fgy1 yeast cells assessed as reduction in transporter-mediated [14C]-hexose uptake into cells measured after 10 mins by scintillation counting method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 397.24, ALogP 4.26, HBA 5, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): Fc1cc(F)cc(NCc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: RMCCHANPQRKRIO-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 362.38, ALogP 5.02, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CNc1nc(OCC2CCC2)nc2c1ncn2Cc1c(F)cccc1F
InChIKey: UKDBZSATWXQVOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.38, ALogP 3.37, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)c1nnn(-c3ccc(F)c(Cl)c3)c1C2=O
InChIKey: YOVUVZMAEKOCMX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 357.73, ALogP 2.84, HBA 6, HBD 0, PSA 74.08, QED 0.55
Compound (SMILES): C[C@@H](Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)c1ccccc1
InChIKey: QUMULKJLNMZPNL-UXHICEINSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 465.59, ALogP 4.98, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3n2)c1
InChIKey: SLWWCPMUZAVBJZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 464.51, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.38
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)C(=O)C3)cc2n1
InChIKey: STSNAAILYRCMMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 531.69, ALogP 3.48, HBA 9, HBD 0, PSA 79.62, QED 0.36
Compound (SMILES): N#Cc1ccc(/C=C(\Br)[N+](=O)[O-])cc1
InChIKey: ZNPODDMFRUYIFB-WEVVVXLNSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 253.06, ALogP 2.53, HBA 3, HBD 0, PSA 66.93, QED 0.46
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3cc(F)ccn3)n3nccc3n2)C1
InChIKey: WULVSMVIRKGPHN-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 327.37, ALogP 1.93, HBA 7, HBD 2, PSA 84.37, QED 0.76
Compound (SMILES): CS(=O)(=O)n1ccc2cc(C(=O)N3CCC[C@@H](c4ccnc5ncnn45)C3)ccc21
InChIKey: ZSBXISJADFDHQV-MRXNPFEDSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 424.49, ALogP 1.91, HBA 8, HBD 0, PSA 102.46, QED 0.5
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(O)c(O)cc2o1
InChIKey: BDMVLEVZUIZPRG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 246.14, ALogP 2.22, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCCCCn1c(-c2ccccc2)nc2c(NCCc3cccs3)ccnc21
InChIKey: FABHIYDRGFKTFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.56, ALogP 6, HBA 5, HBD 1, PSA 42.74, QED 0.36
Compound (SMILES): O=C(C1CC1)N(C(=O)C1CC1)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1
InChIKey: CGCLBQVQIDBROG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.45, ALogP 4.49, HBA 6, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): C#CCN1CCCC(COC(=O)N(C)CC)C1
InChIKey: GZGBSEHEHDDUAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.33, ALogP 1.42, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): COCCn1c(-c2cc(Br)c3onc(C)c3c2)nc2ccc(N3CCOCC3)cc21
InChIKey: BFBCTAFYZZFUDX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.36, ALogP 4.4, HBA 7, HBD 0, PSA 65.55, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCN(C2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: IXSFGIHWBMGUFY-ICSRJNTNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 508.53, ALogP 2.8, HBA 7, HBD 2, PSA 113.25, QED 0.5
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c2ccc(=O)n3C)CC1
InChIKey: WRMTZTQHCDVWNR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 30 nM capsaicin-induced calcium uptake
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.5, ALogP 4.51, HBA 5, HBD 2, PSA 79.26, QED 0.58
Compound (SMILES): Cl.NCCCNC(=O)c1cnc2[nH]cc(-c3cc(Cl)c4ncccc4c3)c2c1
InChIKey: XEUXZQDACQNEDS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 379.85, ALogP 3.51, HBA 4, HBD 3, PSA 96.69, QED 0.46
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: YJLHORBHQMFHCH-VGSCBBJJSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 620.73, ALogP 2.39, HBA 13, HBD 4, PSA 201.01, QED 0.15
Compound (SMILES): O=c1[nH]nc(-c2cccc(F)c2)o1
InChIKey: GIAHKLKFENXQJK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 180.14, ALogP 1.17, HBA 3, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(C=C2C(=O)OC(c3ccccc3)OC2=O)c1
InChIKey: MQBQQANMCSZTFD-ATVHPVEESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 14010 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.36, ALogP 3.66, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): CNC1CCc2c1ccc(F)c2-c1cc2c(cn1)cnn2-c1ccc(N2CCN(C)CC2)cc1
InChIKey: WQBSXHDOERWCRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 456.57, ALogP 4.19, HBA 6, HBD 1, PSA 49.22, QED 0.5