lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLGDXCDNAPAXOV-XBGUJRJSSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 4246.89
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2cccc4ccccc24)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC3=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: MUWDMGREDCVAOD-JHIDHZQHSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Binding affinity to N-terminal 6His-tagged GMPPNP-bound Galphai1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1428.66
Compound (SMILES): Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: WXZYOKABAPSHMB-CUAXAMRHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 81.69, QED 0.38
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CC1
InChIKey: CNSIUPYEQHVGRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 238.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 541.96, ALogP 5.45, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): Cc1ccc([C@H](NC(=O)c2cnccc2-c2ccc(C(F)(F)F)cc2)C(=O)N(C)C)cc1C(F)(F)F
InChIKey: JZGHZJHKCWUTLA-NRFANRHFSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.45, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: KFVWCOMHUKVKIB-LDKIVBMGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 673.69, ALogP 6.16, HBA 9, HBD 2, PSA 103.33, QED 0.24
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)=C1c1ccc2ccccc2c1
InChIKey: ZWBUNHVWDPCICN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.41, ALogP 5.41, HBA 5, HBD 1, PSA 68.92, QED 0.3
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5cnc6[nH]ccc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: COLNITJAPAQHCQ-ZTDBFVETSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1678.09
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@H](c3cccc(OCCC(C)(C)O)c3)[C@H]2C)C[C@@H](O)C[C@@H]1O
InChIKey: CAWMEPRZVFXPBO-RFMAZDRGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human Vitamin D receptor assessed as increase in gene transcriptional activity by luciferase reporter gene based assay
Measurement: EC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 426.6, ALogP 5.05, HBA 4, HBD 3, PSA 69.92, QED 0.59
Compound (SMILES): Cc1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: IQDPKFXHMNEJFH-VXKWHMMOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 170.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.55, ALogP 4.54, HBA 5, HBD 3, PSA 74.74, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(=O)(=O)C4CC4)CC5)c3n2)cn1
InChIKey: MSBVAOCTAUZSGY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 518.64, ALogP 3.67, HBA 8, HBD 0, PSA 93.45, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: VBFGYZJIKZDDLS-XODNFHPESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by discoverX kinome scan assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.98, ALogP 5.73, HBA 6, HBD 2, PSA 79.27, QED 0.29
Compound (SMILES): Cc1noc(C)c1COc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1
InChIKey: MHPRIIQRZBMZCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 3.71, HBA 6, HBD 1, PSA 107.5, QED 0.49
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DFGASKAICSMNPY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.69, ALogP 4.9, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): Nc1nc2cccc(-c3ccc(S(N)(=O)=O)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
InChIKey: VVGDNPGVZIEQAP-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin)
Measurement: IC50 = 0.264 nM (pChEMBL 9.579999923706055)
Descriptors: MW 435.45, ALogP -0.71, HBA 9, HBD 5, PSA 229.48, QED 0.27
Compound (SMILES): CCc1nc(C)ccc1OCC(=O)N1CCc2nc3n(c2C1c1ccc(Cl)cc1F)CCCC3
InChIKey: DWIGWIZFMAXRAR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.99, ALogP 4.83, HBA 5, HBD 0, PSA 60.25, QED 0.52
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3cc(O)ccc3sc12
InChIKey: BIFKJCBIUZNPHK-OXJNMPFZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 408.57, ALogP 5.11, HBA 5, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): CCC1=C[C@@H](O)[C@@H](O)[C@H](Cl)C1=O
InChIKey: CWWMIHWIAQHISI-ATRFCDNQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Non-competitive inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 190.63, ALogP 0.23, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Cc1nc(SCC(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl
InChIKey: RMTRDJCQYPWYTO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ PD (unknown origin) (1819 to 2590 residues) incubated for 15 mins by luminescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.86, ALogP 3.98, HBA 4, HBD 0, PSA 56.99, QED 0.79
Compound (SMILES): CO[C@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: AKDDFJQZKGAQEM-RHBSABBPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 438.61, ALogP 3.07, HBA 5, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-RDHIYWLCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.42
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: ZTBJNQADVKEYEQ-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.37, ALogP 2.13, HBA 5, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: NTYRAXKJQKLKLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 410.41, ALogP 0.79, HBA 5, HBD 1, PSA 95.48, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Cl)ccc2n1
InChIKey: FFAIJOWYNOZQMO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Noncompetitive inhibition of Mycobacterium tuberculosis InhA using DD-CoA as substrate assessed as inhibition constant for enzyme-substrate-inhibitor ternary complex in presence of varying concentrations of NADH by double reciprocal plot analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 351.88, ALogP 5.93, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): CC(C)c1cc(-c2ccsc2)cc(N2CCN(C)CC2)n1
InChIKey: OTYGUGGEVVLOCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-NMSP from D2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 301.46, ALogP 3.69, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3c(Cl)ccnc23)cn1
InChIKey: VMJYYMFCJIJUTA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): Cc1nn(C[C@](C)(O)C(=O)Nc2cnc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12
InChIKey: XDVHHRCENKTHRA-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 3.16, HBA 6, HBD 2, PSA 103.83, QED 0.63
Compound (SMILES): CCOC(=O)COC(=O)N(C)c1c2c(cc3c1CCC3)CCC2
InChIKey: DXMOIYIXELSGHE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.39, ALogP 2.8, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(N3CCC(=O)NC3=O)cc2)cc1Cl
InChIKey: XSGVJWGNWAQBFH-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 3.42, HBA 3, HBD 3, PSA 90.54, QED 0.75
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIKey: XIVOLEKHEMYRBO-UHFFFAOYSA-N
Target: Diacylglycerol kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6T7
Assay: Inhibition of human DGK beta using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.53, ALogP 4.36, HBA 6, HBD 0, PSA 71.62, QED 0.33
Compound (SMILES): Cn1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)cnc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIKey: MLKKBTKDOPHWET-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 20211 nM (pChEMBL 4.690000057220459)
Descriptors: MW 466.42, ALogP 5.12, HBA 5, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]cnc2c1
InChIKey: XXIXFZAUCITSCM-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccncc2)CC1
InChIKey: OWDZZEHAWJUENW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccn(Cc3ccccc3)c(=O)c2)n1
InChIKey: WGPJNFARTMSHEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor (unknown origin) assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.6, HBA 5, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): NC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: SAVRLKAEBBYHRT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.33, ALogP 4.71, HBA 6, HBD 1, PSA 91.1, QED 0.41
Compound (SMILES): O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: KTDDZSINHGWEKW-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 450.72, ALogP 2.76, HBA 7, HBD 3, PSA 96.09, QED 0.41
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCOC(C)C)c(=O)c2cc1F
InChIKey: RZRRHRRUKJHQHE-DTQAZKPQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 536.74, ALogP 6.79, HBA 6, HBD 1, PSA 59.39, QED 0.22
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)CCCn1ncc(Br)c1-2
InChIKey: CQNZXVADOZFBKD-UFRBEDTPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 507.4, ALogP 4.47, HBA 5, HBD 2, PSA 58.95, QED 0.55
Compound (SMILES): Cn1ncc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: ZYCOUUZOBHDNJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 460.59, ALogP 5.52, HBA 6, HBD 1, PSA 71.46, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccc(Cl)cc4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: DEUPFSFFZLCQPF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 592.49, ALogP 6.12, HBA 9, HBD 4, PSA 134.67, QED 0.17
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(O)cccc12
InChIKey: MNMQAHKGWMLPCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 11593 nM (pChEMBL 4.940000057220459)
Descriptors: MW 300.45, ALogP 4.67, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): Fc1ccc(CC2CCN(C/C=C\c3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: XDDGXTWISDYJAZ-UPHRSURJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 349.45, ALogP 4.67, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccccc1
InChIKey: MIICEAAZLCPDAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.43, ALogP 4.71, HBA 3, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: AFMDUVFVMUUFKZ-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.41, ALogP 2.74, HBA 5, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1cccc(F)c1
InChIKey: BUZFDVGJMBLEGQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.33, ALogP 4.49, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc2c(c1)OCO2
InChIKey: BVKWBSRNZNHGCS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.6, ALogP 2.97, HBA 11, HBD 3, PSA 173.85, QED 0.23
Compound (SMILES): CCC(C)n1ccc2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: HXTUCBQDEKFSDX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 537.66, ALogP 5.26, HBA 5, HBD 3, PSA 104.68, QED 0.28
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc2n1
InChIKey: CIICGXXZCWRFQE-UWVJOHFNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): C=C(Cl)C(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CO)c12
InChIKey: OVIHDIFRRBKOFL-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of His-tagged TEAD2 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.78, ALogP 3.18, HBA 6, HBD 2, PSA 89.27, QED 0.59
Compound (SMILES): CCCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: WSXRJELNJIKQMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 101.1 nM (pChEMBL 7)
Descriptors: MW 428.56, ALogP 3.8, HBA 7, HBD 2, PSA 101.8, QED 0.54
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2scnc2c1
InChIKey: CXRDTOPRYXCMRJ-GDNBJRDFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCC(c2ccccc2)C1
InChIKey: YVUGRSDTNXBWNT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 582.13, ALogP 4.24, HBA 7, HBD 5, PSA 131.51, QED 0.16
Compound (SMILES): Cn1ccc(CNc2nc(N)nc3cc(-c4cc[nH]n4)ccc23)n1
InChIKey: CQCCWHOVLLBKPH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 320.36, ALogP 1.95, HBA 7, HBD 3, PSA 110.33, QED 0.53
Compound (SMILES): Cc1cccc(F)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1NC1CCC1
InChIKey: FWUHPICZVGESMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.59, ALogP 4.78, HBA 7, HBD 3, PSA 85.42, QED 0.42
Compound (SMILES): Cc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: BRETYRXSLHIQPL-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 403.41, ALogP 3.04, HBA 4, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)s1)NO
InChIKey: CPJURHDGOWYMTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 415.44, ALogP 4.01, HBA 5, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): C[C@](O)(Cn1cnc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: KKVTUUMVGVLXKB-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.79, ALogP 3.09, HBA 5, HBD 2, PSA 90.94, QED 0.74
Compound (SMILES): CC(c1ccccc1)n1cc(-c2c(F)ccc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: XBGGTJBZHPMJNZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.35, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): C[C@](O)(CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XLTPDLMRLFAGHJ-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.34, ALogP 2.5, HBA 5, HBD 2, PSA 110.5, QED 0.74
Compound (SMILES): CNc1cc(-c2cnc3n([C@H]4CCOC4)cccc2-3)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: VNSQWAVHWLFDFU-DCPHZVHLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 461.53, ALogP 2.61, HBA 9, HBD 2, PSA 107.6, QED 0.45
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCCC3)nc2N1C1CCCC1
InChIKey: NLLBMFZASOCLIF-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 856.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 533.68, ALogP 3.72, HBA 8, HBD 1, PSA 94.14, QED 0.58
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: FOKMEBMJOQIKNH-ZDXOVATRSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal/C-terminal GST-tagged human recombinant full-length PRMT1 (2 to 371 residues) using histone H4 as substrate and 3H-SAM as cosubstrate incubated for 60 mins by scintillation counter analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.59, ALogP -0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)C(C)C)c23)c1
InChIKey: CGEXHLHDHYIOQN-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 442.52, ALogP 5.11, HBA 6, HBD 3, PSA 100.28, QED 0.33
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccccc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: NRFZOEHKEBDYGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 396.44, ALogP 3.51, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: RMCNRISJODHPNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 392.41, ALogP 2.18, HBA 8, HBD 1, PSA 99.28, QED 0.85
Compound (SMILES): FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccccc4)n3)nc2)o1
InChIKey: SHHICSIFCSRFEB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human BEAS-2B cells assessed as deacetylation of acetylated alpha-tubulin level incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 355.31, ALogP 2.77, HBA 8, HBD 0, PSA 95.41, QED 0.54
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3nc(C)sc3n1)n2Cc1ccccc1
InChIKey: RMUJKYXKGUURTR-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.49, ALogP 1.96, HBA 9, HBD 1, PSA 102.87, QED 0.47
Compound (SMILES): CSc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: DBNKTOCZNZYOSG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 244.29, ALogP 3.48, HBA 3, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): CCCCCCN(CCCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XEUKRSOBAQBIJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.67, ALogP 7.68, HBA 3, HBD 0, PSA 21.7, QED 0.21
Compound (SMILES): Cc1ccc(C(C)C)cc1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1
InChIKey: OWPIWJJCPPHECO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.44, ALogP 2.39, HBA 6, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): CCN1[C@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H](c2cccc(Cl)c2)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1CC(C)(C)C
InChIKey: AJQDQXYTMUFRRF-NBJHOTSESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 610.58, ALogP 7.29, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn(C(C)c4ccccc4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: XZWWEKACMFDCHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.38, ALogP 2.81, HBA 4, HBD 2, PSA 83.54, QED 0.54
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: PYHABFKYZXQMIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 460.78, ALogP 6.33, HBA 6, HBD 0, PSA 48.01, QED 0.31
Compound (SMILES): CCCCc1nc2c(N)nc3cc(Br)sc3c2n1Cc1ccc(CN)cc1
InChIKey: NCKGPMPHPHOULL-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.4, ALogP 4.84, HBA 6, HBD 2, PSA 82.75, QED 0.45
Compound (SMILES): CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LQUQJUOOLFKOSO-LTGZKZEYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.41, ALogP 1.4, HBA 7, HBD 2, PSA 141.01, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GJRJYUZGBWRGKK-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3cc(O)ccc3F)nc12
InChIKey: OBNWDMHKIBJAIJ-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.53, ALogP 3.65, HBA 8, HBD 1, PSA 70.95, QED 0.66
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CCCC[C@H]4N)n3)ccc2C1
InChIKey: PZYBLSPLGOUITO-UXHICEINSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: KDAMBQMCWSCLEM-ZVAWYAOSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 554.48, ALogP 3.91, HBA 7, HBD 2, PSA 105.04, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIKey: YFXWHQMBVPZJBJ-MPGNVRTMSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to 6x-His-TEV-tagged human MDMX (15 to 111 residues) assessed as inhibition constant by SPR analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1598.91
Compound (SMILES): CCC(C(=O)Nc1ccc(/C=C/C(=O)NO)nc1)c1ccccc1
InChIKey: PGHNCIMZMFKLQY-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.37, ALogP 2.73, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): N#Cc1cc(OCC2(N)CC2)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: OZDLVAWIASMACL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by electrophysiological patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.57, ALogP 1.87, HBA 9, HBD 3, PSA 151.83, QED 0.42
Compound (SMILES): CO[C@](C(=O)Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)(c1ccccc1)C(F)(F)F
InChIKey: YYGCENQZOBNUEI-FQEVSTJZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human ATX assessed as inhibition constant using LPC as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 512.35, ALogP 5.42, HBA 5, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: POZYEQBMAJGPCE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.42, ALogP 4.78, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)cc(NCC3(N)CC3)nc21
InChIKey: OWEBSJQMCIYCFJ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.39, ALogP 3.63, HBA 6, HBD 3, PSA 80.79, QED 0.63
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZUABBNVSOFJQCW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 571.67, ALogP 6, HBA 4, HBD 2, PSA 70.67, QED 0.36
Compound (SMILES): COc1cc(CN(C)CCc2ccc(O)cc2)c(-c2cccc3c2N(C)CC3)cc1OC
InChIKey: CSLQRYJSGRPVQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 1 min by spectrophotometry based Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.56, ALogP 4.74, HBA 5, HBD 1, PSA 45.17, QED 0.56
Compound (SMILES): NCCCN1CCN(CCCNC(=O)OC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)CC1
InChIKey: SCXLTXUBGRHULV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 552.76, ALogP 2.29, HBA 7, HBD 3, PSA 103.17, QED 0.36
Compound (SMILES): C[C@H]1CN(C(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: DGDYTCIJBXSVPQ-XLYAUNJQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in HEK293 cells using NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 922.02, ALogP 3.22, HBA 15, HBD 4, PSA 224.41, QED 0.15
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(C)(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PTPYIWQHUXLVIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.55, ALogP 4.81, HBA 4, HBD 1, PSA 87.15, QED 0.64