lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C(C)(C)O)cn2)c1OC
InChIKey: CKOBMYPPMKMVNN-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.53, ALogP 2.62, HBA 9, HBD 4, PSA 151.25, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCc3ccccc3F)nc(=O)n1CC2
InChIKey: IQNQDLXQEUCOKG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.39, ALogP 3.2, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCN(C)C
InChIKey: CBVYRMZAJKSDGJ-WJDWOHSUSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 384.46, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.53
Compound (SMILES): CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@H](N)CC(N)=O)C(N)=O
InChIKey: SMCOYWUQASMHQE-OGTJYKCWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 891.04, ALogP 0.71, HBA 10, HBD 11, PSA 319.74, QED 0.04
Compound (SMILES): C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1cn(C)c2ccccc12
InChIKey: NCOIDVUPFYMHRJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.42, ALogP 2.78, HBA 5, HBD 2, PSA 54.77, QED 0.72
Compound (SMILES): [N-]=[N+]=NCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NKWIVOQUBXFHCE-CIVUBGFFSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 569.65, ALogP 1.62, HBA 13, HBD 4, PSA 240.54, QED 0.09
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)N2CC(C)(C)c3nc(-c4c(OC)ncnc4C4CC4)ccc32)cc1
InChIKey: CNPROXTXQHGNMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human whole blood derived CD4-positive T cells assessed as inhibition of IL-17 secretion from differentiated Th17 cells preincubated for 1 hr and measured after 48 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 521.64, ALogP 4.23, HBA 7, HBD 1, PSA 114.38, QED 0.49
Compound (SMILES): COc1cccc2cc[n+](-c3ccc(C(F)(F)F)cc3)cc12.[Br-]
InChIKey: KNFDUYIGEIAKGQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 304.29, ALogP 4.14, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCOCC3)cccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: FDAOTIQUNYRTTF-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 433.87, ALogP 2, HBA 7, HBD 1, PSA 80.87, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)nc(N)nc4C4CC4)nc3n(C(C)C)c2=O)nc1
InChIKey: KUWVWBSVANGLBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.63, ALogP 2.79, HBA 12, HBD 2, PSA 171.53, QED 0.34
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: XYFZVVYVIFJBIS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 597.57, ALogP 4.53, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC(C)=O)cc32)c1C
InChIKey: NICPYYDKEPDTPW-QNGOZBTKSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.58, ALogP 3.3, HBA 5, HBD 3, PSA 103.53, QED 0.37
Compound (SMILES): CCOc1cc(O)ccc1C(=O)/C=C/C=C/c1ccccc1OC
InChIKey: KWUHTZAJEUVQTA-GZFKCFCKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 324.38, ALogP 4.25, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCCOc1ccc2occc(=O)c2c1
InChIKey: JGZDJYRBTGAWKY-CQSZACIVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.77
Compound (SMILES): Cc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2c1
InChIKey: DLAMZLQRXNGJMO-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 362.79, ALogP 2.47, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: JRBLYPDSMHXZBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 20.78 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.67, ALogP -0.03, HBA 12, HBD 1, PSA 125.49, QED 0.45
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1
InChIKey: LKEOOWHDPSGWCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 697.82, ALogP 4.65, HBA 13, HBD 3, PSA 167.3, QED 0.13
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(O)cc2)cc1C(F)(F)F
InChIKey: DZTLAGGCPZDEOE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 332.3, ALogP 2.79, HBA 4, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIKey: LBVWNRFNOZHXGU-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.37, ALogP 3.07, HBA 6, HBD 3, PSA 102.31, QED 0.64
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1(C#N)CC1
InChIKey: RLOIWJYMAZZFLS-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.87, ALogP 2.21, HBA 4, HBD 2, PSA 99.06, QED 0.77
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JBHTYMXPBACJJH-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.26, ALogP 1.87, HBA 8, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(c3cncc4c3CCNC4)CCN21
InChIKey: RPHHNWILYSFFFK-NQIIRXRSSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.57, ALogP 2.55, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): CC(C)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: DVQCABAXPPDZEI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.52, ALogP 5.45, HBA 6, HBD 3, PSA 108.06, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LJDKIRQGXSOPEQ-JYDDPDNISA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS2 stably expressed in human 1321N1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1632.93
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cc2)CC1
InChIKey: YDOXNEJDOWIWSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 4.47, HBA 3, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): COc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1-c1cn[nH]c1
InChIKey: VUKPYAYVXNDTIK-MRXNPFEDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.36, ALogP 2.83, HBA 4, HBD 3, PSA 87.24, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)OC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: MEQMHNDIDFKKBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.44, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(n2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: GNTUTCMAJRUOQT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 496.45, ALogP 4.69, HBA 7, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1)N1CCOCC1
InChIKey: KKYPGODFZYXRMS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.54, ALogP 4.63, HBA 7, HBD 3, PSA 137.6, QED 0.3
Compound (SMILES): N#Cc1ccc(C2=CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)nc1
InChIKey: GSMYZIJYNWFOMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.53, ALogP 3.04, HBA 7, HBD 0, PSA 104.02, QED 0.61
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CN(C(=O)C4CC4)C3)ccn2)ccn1
InChIKey: YSDVJOMIYLCUMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 474.57, ALogP 4.11, HBA 8, HBD 2, PSA 105.4, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1
InChIKey: CGDYRZUPKPBLND-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 1475.6 nM (pChEMBL 5.829999923706055)
Descriptors: MW 453.48, ALogP 5.56, HBA 6, HBD 3, PSA 96.76, QED 0.32
Compound (SMILES): NC(=O)[C@@H]1COCCN1Cc1ccc(OCc2cccc(F)c2)cc1F
InChIKey: JPJLZTSCAYCWJN-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.38, ALogP 2.23, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): Cc1nnc(-c2ccc3cnc(NC(=O)c4ccnc(C5=CCN(C)CC5)c4)cc3c2)s1
InChIKey: FODAKPNZAKJZKF-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.55, ALogP 4.43, HBA 7, HBD 1, PSA 83.9, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: UBNQTGCQLMZTOD-WFASDCNBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 276.34, ALogP 1.88, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): COc1ccc(C[C@@H](N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: SLRRIZWTAPLQRE-QZCRLSDHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 685.83, ALogP 4.7, HBA 8, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): CCn1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: ZXYSVFURENNVTL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 312.46, ALogP 3.86, HBA 4, HBD 0, PSA 33.95, QED 0.86
Compound (SMILES): C=C(C)C(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KKBGPXKESUWDQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.48, ALogP 3.06, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccco3)ccc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: VIMWWTYINYFHCJ-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.57, ALogP 3.94, HBA 5, HBD 4, PSA 99.16, QED 0.47
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: QDXJMPRQUCWKKV-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.35, ALogP 1.37, HBA 4, HBD 3, PSA 102.22, QED 0.7
Compound (SMILES): CCC(C)Cc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: REJFUMXNZMVULL-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.87, ALogP 4.14, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: XPJLLCAORNNZCL-RZDIXWSQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.91, ALogP 4.91, HBA 5, HBD 0, PSA 52.83, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: ANYCMDRNLSWURR-GOXBJCQQSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 transfected in CHO-K1 cells co-transfected with pCRE-beta-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation measured after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3999.71
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccccn4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OGJFUKNZNPZTGU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.51, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: QPXJKYBERAQULM-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.4, ALogP 4.12, HBA 4, HBD 3, PSA 65.63, QED 0.64
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccs3)no2)C(C)C)cc1
InChIKey: SAVRGLAAQOGZME-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.52, ALogP 4.57, HBA 6, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)(C)C)C1CCCCC1)C(=O)O
InChIKey: ISTIDCCYFBTZRM-TYKMPPDJSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Binding affinity to syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1280.51
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
InChIKey: FWLXHDIYLQTCDK-UGILRUISSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1849.29
Compound (SMILES): N#Cc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: PRKFSEKNKYVALC-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.43, ALogP 2.1, HBA 6, HBD 1, PSA 109.88, QED 0.8
Compound (SMILES): CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)F)n2)cc1
InChIKey: NRPYXHWGQIFCGW-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.44, ALogP 3.91, HBA 5, HBD 1, PSA 71.26, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccccn2)c1OC
InChIKey: HPDPFIBPARAITL-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.46, ALogP 3, HBA 7, HBD 3, PSA 118.13, QED 0.54
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)COCc2cccc3ncsc23)[C@@H](C)C1
InChIKey: QOWDWWLCRXNEMP-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.51, ALogP 3.39, HBA 6, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3cccc(Cl)c3)N2)c1O
InChIKey: NLRVRWQEKZSMSZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (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 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 442.32, ALogP 3.52, HBA 6, HBD 3, PSA 107.86, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1c(-c2ccccc2)nc2c(N3CCNCC3)nccc21
InChIKey: JHVGQSBTPJECOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Neutral antagonist activity at 5HT6R (unknown origin) expressed in 1321N1 cells co-expressing CAMYEL assessed as inhibition of WAY181187-induced cAMP accumulation by BRET assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 453.95, ALogP 3.4, HBA 7, HBD 1, PSA 80.12, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)CNC(=O)/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: DBMZBMJYDIJUPI-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine serum BuChE using butyryl thiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 15290 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.38, ALogP 2.18, HBA 5, HBD 3, PSA 96.89, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: NPNUIIPIDBBNPM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.6, ALogP 4.51, HBA 6, HBD 3, PSA 105.83, QED 0.33
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccnc(-c4ccc(C(=O)O)cc4)c3)CC1)O2
InChIKey: FIAQCQHMUMHZHV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.54, ALogP 4.04, HBA 7, HBD 1, PSA 114.62, QED 0.59
Compound (SMILES): CCCCCCCCOc1ccc(COc2ccc(-c3noc([C@@H]4CCCN4C(=N)N)n3)cc2C(F)(F)F)cc1.Cl
InChIKey: GCMXKPDOCSSMFZ-JIDHJSLPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SphK2 assessed as decrease in [33P]SIP production using sphingosine as substrate in presence of [gamma33P]-ATP by scintillation counting method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 559.63, ALogP 7.1, HBA 6, HBD 2, PSA 110.49, QED 0.13
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N(C)C)CC2)CCc2ccc(Cl)cc21
InChIKey: IDTLNOOYTVGUDL-ZWOKBUDYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in human HEK293 cells
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 391.99, ALogP 4.52, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cn1cnc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIKey: VIDUWRHWUXGNDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.98, HBA 4, HBD 1, PSA 76.75, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: CZOYPJGGAMPDBF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 333.39, ALogP 3.98, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCc2cccnc2)cc1
InChIKey: IDYOLWUPFLPUOX-GYZHRQORSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): Cc1nnc(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)o1
InChIKey: FRZSAIQBTJNOLN-SBUREZEXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.53, ALogP 4.76, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): COc1ccc(F)c(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1
InChIKey: YGSWEHGPONOFLF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 428.46, ALogP 4.16, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VJUGSZWVYVMRBR-WSUOKSENSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1088.29
Compound (SMILES): Cc1[nH]nc(C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)c1/C=C/c1cccnc1
InChIKey: AKOQWYMWQARYOD-FNORWQNLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.5, ALogP 3.4, HBA 6, HBD 2, PSA 96.03, QED 0.64
Compound (SMILES): COC1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: UXSMBSHFGRUPOO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 341.37, ALogP 4.34, HBA 2, HBD 3, PSA 69.91, QED 0.42
Compound (SMILES): CC(C)(O)c1cc2nn(C3CN(C(=O)CC#N)C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: HAIBYQJFNKYMOC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 486.45, ALogP 3.23, HBA 7, HBD 2, PSA 124.14, QED 0.57
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2cccc(F)c2)c1)N(O)C(N)=O
InChIKey: GKLXVQRJLFPACS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.37, ALogP 2.27, HBA 3, HBD 3, PSA 95.66, QED 0.45
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)c3ccccc3C2=O)c(F)c1F
InChIKey: ZQOAYJJXKVBVJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 400.31, ALogP 4.06, HBA 4, HBD 1, PSA 79.62, QED 0.53
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1)C1CCCCC1
InChIKey: BOURDPARWUPIHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.51, ALogP 5.08, HBA 5, HBD 3, PSA 112.24, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC
InChIKey: CPNPMRWVLQDREZ-ZLFUWRGVSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins in presence of 2 % HSA by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3443.26
Compound (SMILES): CCCCCn1nc(C(=O)NC2CCCCC2)cc1C(C)(C)C
InChIKey: ZXWIZSAKLVSSER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 319.49, ALogP 4.43, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1c(C(=O)/C=C/NNC(=O)c2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: HONZNOSFAUYNLA-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.52, ALogP 2.14, HBA 8, HBD 3, PSA 135.66, QED 0.23
Compound (SMILES): [2H]C([2H])([2H])N1CC[C@@H](NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: PSPGYOROKVJHTA-JJMJVRKHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.95, ALogP 3.67, HBA 6, HBD 3, PSA 91.29, QED 0.56
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccnc3N)ccc2[nH]1
InChIKey: GWHPATATCVJNBI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 100 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.3, ALogP 2.71, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: CCFLRMSKSIAMJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 155.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 427.48, ALogP 3.54, HBA 6, HBD 2, PSA 87.83, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc3[nH]ccc3c2)ccc1O
InChIKey: XVKHPTDTSZLRHX-XVNBXDOJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine serum BuChE using butyryl thiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 14050 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.39, ALogP 2.65, HBA 4, HBD 4, PSA 103.45, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc3ccc(I)cc3c2=O)cc1
InChIKey: OHNDOHSJEPNGKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 682.43, ALogP 3.18, HBA 11, HBD 2, PSA 210.43, QED 0.09
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3ccc(-c4c(OC)ncnc4C4CC4)cc3n(C(C)C)c2=O)nc1
InChIKey: GNLUXIZINMPUOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 534.64, ALogP 4.12, HBA 10, HBD 1, PSA 128.96, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)Cc1ccccc1)[C@@H](C)O
InChIKey: AMJAQKVLBTZRHM-DKDQVWNHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1676.08
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(OC3CCCC3)cc2)o1
InChIKey: JQZDMXCJPPAMOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.46, ALogP 4.34, HBA 7, HBD 0, PSA 68.69, QED 0.49
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: VDGWYCOTDATRIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 298.43, ALogP 3.38, HBA 4, HBD 0, PSA 33.95, QED 0.87
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nccs2)cc1
InChIKey: XDHCNCFXESDQGE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 5.59, HBA 5, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2c(OC)ccc(F)c2F)[nH]1
InChIKey: LCGHMBUQMAASLI-IRLDBZIGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 530.66, ALogP 5.57, HBA 5, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3F)C2=O)cc1
InChIKey: SGCKOJXZNTVQLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CAH2 expressed in Escherichia coli BL21 (DE3) by stopped flow CO2 hydration assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 353.35, ALogP 2.06, HBA 3, HBD 1, PSA 83.71, QED 0.92
Compound (SMILES): CC(C)(C)Nc1ccc(C(=O)N2CC[C@H](N3CCOC3=O)C2)cn1
InChIKey: USJBHYNPFKEQOS-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human vanin-1 in whole blood
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.4, ALogP 1.96, HBA 5, HBD 1, PSA 74.77, QED 0.92
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCC(=O)NO)[nH]c2c1=O
InChIKey: IEVUMROHFZOVMK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.52, ALogP 3.73, HBA 6, HBD 4, PSA 125.45, QED 0.17
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: MHPCSPHWKNFDTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 153.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 576.08, ALogP 3.39, HBA 10, HBD 1, PSA 137.18, QED 0.31
Compound (SMILES): Nc1cc([C@H](CCNCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: PTHUGPXBLVLKIV-QGZVFWFLSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.45, ALogP 3.25, HBA 5, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIKey: PGCQWDDDICUZJQ-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 457.42, ALogP 3.19, HBA 8, HBD 2, PSA 125.18, QED 0.45
Compound (SMILES): COc1cc(CNCCCCCCN2C(=O)c3ccccc3C2=O)ccc1O
InChIKey: NJJXTCJVKOCPOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 382.46, ALogP 3.35, HBA 5, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: XKKAUOWCTRTUPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 368.78, ALogP 3.03, HBA 6, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): CC#CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OGMQDTCYGLFVAY-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.45, ALogP 2.92, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(F)cc4C)cc23)c1F
InChIKey: MUOOCOLQVNUDSW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 488.49, ALogP 4.73, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: SQYPPHVIIQBZKA-QPMBAPTHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of NF-kappaB pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 663.38, ALogP 0.44, HBA 18, HBD 4, PSA 263.43, QED 0.21
Compound (SMILES): Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1NC(=O)c1ccc(Cl)o1
InChIKey: FXAOEVFPRRRJBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGluR7 in presence of EC20 concentration of L-AP4 by calcium mobilization assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.81, ALogP 4.38, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): C[C@@H](O)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BDAPTFBNJVNHOV-OLZOCXBDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.43, ALogP 2.84, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
InChIKey: UMIUFZIZERXHBB-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 534.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.47, QED 0.28