lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: IJIMBAQOIGVLDM-LHMMKRFUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at SNAP tagged rat mGlu2 transfected HEK293 cells preincubated with antagonist LY-341495 followed by compound addition by TR-FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Promega NanoBRET (AURKB)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cl.N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: IJIMBAQOIGVLDM-LHMMKRFUSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at SNAP tagged rat mGlu3 transfected HEK293 cells preincubated with antagonist LY-341495 followed by compound addition by TR-FRET assay
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Promega NanoBRET (GAK)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cl.N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: IJIMBAQOIGVLDM-LHMMKRFUSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at SNAP tagged rat mGlu3 transfected HEK293 cells preincubated with antagonist LY-341495 followed by compound addition by TR-FRET assay
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Promega NanoBRET (PRKACA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of human AAK1 incubated for 120 mins by [33P]-gammaATP based Radiometric scintillation counting analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of human BIKE incubated for 120 mins by [33P]-gammaATP based Radiometric scintillation counting analysis
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human full length recombinant MNK2 incubated for 120 mins by [33P]-gammaATP based Radiometric scintillation counting analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of human full length recombinant HIPK4 using RRRFRPASPLRGP as substrate incubated for 120 mins by [33P]-gammaATP based Radiometric scintillation counting analysis
Measurement: IC50 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human ACK1 (1 to 389) using EFPIYDFLPAKKK as substrate incubated for 40 mins by [33P]-gammaATP based Radiometric scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of human full length recombinant DARK2 using KKRPQRRYSNVF as substrate incubated for 120 mins by [33P]-gammaATP based Radiometric scintillation counting analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Binding affinity to NanoLuc fused-CITK kinase domain (unknown origin) expressed in HEK293T cells assessed as dissociation constant NanoBRET Target Engagement Intracellular Kinase Assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Binding affinity to NanoLuc fused-CITK (unknown origin) expressed in HEK293T cells assessed as dissociation constant NanoBRET Target Engagement Intracellular Kinase Assay
Measurement: Kd = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: NVDMYRPSMBTQKR-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 548.52, ALogP 4.09, HBA 9, HBD 0, PSA 92.93, QED 0.44
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)Nc3ccc(Nc4cc(-c5[nH]cnc5-c5ccc(F)cc5)ccn4)cc3)cc21
InChIKey: UVMRYWDKSNEROE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 734.77, ALogP 8.81, HBA 9, HBD 6, PSA 153.65, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(c2ccccc2)C1
InChIKey: MCQNBNJCBIKELG-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human recombinant ABHD6
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.51, ALogP 5.11, HBA 7, HBD 0, PSA 89.79, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccncc3C(=O)NNC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: HOEFSTUKUBLRRM-ZHACJKMWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells using 3-methylthymidine as substrate incubated for 1 hr by HPLC analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.45, ALogP 2.75, HBA 5, HBD 3, PSA 117.62, QED 0.39
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2F)c1-c1ccc(F)cc1
InChIKey: DEMIKTYKBPHZTD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3cnn(C)c3)cc21
InChIKey: MKAAVGSNTIMFKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 350.38, ALogP 1.33, HBA 7, HBD 1, PSA 86.22, QED 0.6
Compound (SMILES): O=C(CCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIKey: UBEXTJQKRUSKPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 468.49, ALogP 4.81, HBA 6, HBD 1, PSA 90.02, QED 0.37
Compound (SMILES): CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
InChIKey: KCOLOBSHJSNXIB-WMPANDRZSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constant
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1528
Compound (SMILES): O=C1CCc2cc(-c3ccccc3F)ccc2C2(CCCCC2)N1
InChIKey: FUUOPLKUAWRLLD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.41, ALogP 4.71, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(C)n1nc(C(=O)NC2CC3CCC(C2)N3CCCCF)c2ccccc21
InChIKey: RPDGAIXNSKJEOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.52, ALogP 4.09, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O
InChIKey: YHJAIMZQEHFFCX-UTUGBIRNSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Inhibition of APC (303 to 739 residues) (unknown origin) assessed as inhibition constant preincubated for 60 mins followed by substrate addition and measured after 60 mins using Ac-GGGGEQLAINELISDGK-FITC as substrate by fluorescence polarization assay
Measurement: Ki = 44620 nM (pChEMBL 4.349999904632568)
Descriptors: MW 686.76, ALogP -3.19, HBA 10, HBD 10, PSA 318.31, QED 0.05
Compound (SMILES): O=c1c(O)c(-c2ccc(Cl)cc2)oc2cc(F)c(I)cc12
InChIKey: SCFYJLFSWICSOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 416.57, ALogP 4.56, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): COc1ccc([C@H]2c3[nH]c4ccc(Br)cc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=S)N23)cc1
InChIKey: WFMYUKAIOWLABZ-VWNXMTODSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HeLa cells assessed as reduction in hypoxia-induced VEGF expression incubated for 48 hrs by ELISA assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.48, ALogP 5.71, HBA 3, HBD 1, PSA 48.57, QED 0.45
Compound (SMILES): FC(F)(F)c1ccnc(Nc2ccccc2-c2nnn[nH]2)c1
InChIKey: OJAMBRVRVBMTDT-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 306.25, ALogP 3.02, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Oc2cnc(NC(=O)[C@@H](Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIKey: XJFUEUNGZVAEIX-DEOSSOPVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 586.59, ALogP 5.61, HBA 8, HBD 2, PSA 131.89, QED 0.25
Compound (SMILES): CC(O)(CCCc1cccc(Cl)c1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: LKQSKPZIFNESGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 435.95, ALogP 5.43, HBA 3, HBD 2, PSA 60.77, QED 0.54
Compound (SMILES): Oc1cc(O)cc(Oc2cc(O)c(O)c3c2Oc2c(O)cc(Oc4c(O)cc(Oc5c(O)cc(O)c6c5Oc5c(O)cc(O)cc5O6)cc4O)cc2O3)c1
InChIKey: MSDHYTBXPYASNM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 742.55, ALogP 7.62, HBA 18, HBD 11, PSA 287.14, QED 0.07
Compound (SMILES): CN(CC(=O)NC(C)(C)C)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ITSYGVLMBDGWEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 443.42, ALogP 3.27, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=C(CSc1nc(=O)c(/C=C/c2ccco2)n[nH]1)N/N=C/c1cccs1
InChIKey: LKNSENPZHNINLC-ZUZMZGHOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) kinase activity using peptide as substrate in presence of 33P-ATP incubated for 20 to 30 mins by scintillation counter analysis
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.45, ALogP 2.23, HBA 8, HBD 2, PSA 113.24, QED 0.37
Compound (SMILES): COc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2scnc2c1.Cl
InChIKey: JWEQKIUQNBLCIY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 433.54, ALogP 3.31, HBA 9, HBD 2, PSA 88.09, QED 0.48
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
InChIKey: RIDWIXGBHVQOAE-RHWIMWQASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 648.93, ALogP 6.57, HBA 5, HBD 4, PSA 115.73, QED 0.27
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)[C@H]2C[C@H](Cl)C2)c1
InChIKey: FDHSBDWKFQRDCY-JCNLHEQBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.32, ALogP 5.01, HBA 4, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: MCHXQKRQBSOJLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.53, ALogP 3.66, HBA 5, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: IAJUDDNMGIAOGZ-JXFGHYCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 926.14, ALogP -4.18, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c(=O)c3ccnn3c3ccc(C(=O)NCc4cccnc4)cc32)cc1
InChIKey: YAKFATQHVIOZEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.54, ALogP 2.43, HBA 8, HBD 1, PSA 115.43, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ncc(CCNc3ncnc4[nH]c(-c5ccccc5)cc34)s2)no1
InChIKey: ZYQHKMIQKXCKKU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 502.6, ALogP 5.67, HBA 8, HBD 4, PSA 133.65, QED 0.23
Compound (SMILES): COc1ccc(F)c(N2C[C@@H](C)[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@@H](C)C2)c1
InChIKey: POQFLJQTUHBCMY-JYAQBWJXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.56, ALogP 5.61, HBA 5, HBD 1, PSA 62.24, QED 0.48
Compound (SMILES): C=CC(=O)N1CCc2c(n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc23)C1
InChIKey: FVXQCJHWXUVCED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat 5-HT2A expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 472.63, ALogP 4.32, HBA 5, HBD 0, PSA 40.95, QED 0.36
Compound (SMILES): CCCCCC[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MXUIYTVMGQPXFT-ILWUYGLKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 10399.2 nM (pChEMBL 4.980000019073486)
Descriptors: MW 370.58, ALogP 6.28, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: MXAKQOVZPDLCDK-UDVNCTHFSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to 6His-tagged human VHL/ElonginC/ElonginB expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1041.26
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YRSUINBEIRGTSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4347 nM (pChEMBL 5.360000133514404)
Descriptors: MW 566.67, ALogP 3.7, HBA 11, HBD 2, PSA 113.57, QED 0.3
Compound (SMILES): COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1OC
InChIKey: KIRCDVHSWKUPPF-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX-1 using arachidonic acid as substrate by ELISA
Measurement: IC50 = 684.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.35, ALogP 1.1, HBA 6, HBD 1, PSA 85.69, QED 0.6
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4ccc(C(F)(F)F)cc4n3)o2)cc1
InChIKey: LXKCGLYRLHPZLY-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 61030 nM (pChEMBL 4.210000038146973)
Descriptors: MW 439.43, ALogP 7.22, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): Cc1cncn1CCCNC(=O)N(Cc1cccnc1)c1ccc2c(C)n(C)nc2c1
InChIKey: BLVPDKRLZLPNKZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.52, ALogP 3.59, HBA 6, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: OBIZQGRNRHNYFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 451.57, ALogP 6.33, HBA 5, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccccc2N)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: HHPBBMUKYFKRRT-UHAWNKIKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 490.47, ALogP -3.42, HBA 12, HBD 7, PSA 215.51, QED 0.16
Compound (SMILES): COCC(NC(=O)C1(C)CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: TZHJMISTQRDJHE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.54, ALogP 3.08, HBA 8, HBD 2, PSA 136.35, QED 0.43
Compound (SMILES): CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)cc1F
InChIKey: QNLKTULNTVSYRA-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 310.33, ALogP 2.26, HBA 5, HBD 2, PSA 76.96, QED 0.68
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4c(F)cccc4F)cc23)c1)N1CCOCC1
InChIKey: MMYGAYBNYCLVQB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 449.46, ALogP 4.04, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)cc1
InChIKey: GZMZGBSGROPXEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.92, ALogP 3.98, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): Nc1nc(S)nc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
InChIKey: XXORNWMWZGDNCE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs by colorimetric analysis
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.38, ALogP 1.07, HBA 8, HBD 4, PSA 126.75, QED 0.3
Compound (SMILES): COC(=O)C1=C[C@]2(C)C[C@@]34CC[C@@H]5[C@H](C=CC(=O)C5(C)C)[C@]35OC[C@]14[C@](C)(CC2=O)O5
InChIKey: AWOOBYGOLNUCSH-KMFYNREBSA-N
Target: MecA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q7DHH4
Assay: Binding affinity to methicillin resistant Staphylococcus aureus PBP2a by MST method
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 426.51, ALogP 3.15, HBA 6, HBD 0, PSA 78.9, QED 0.6
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: UXDWDPXXUDNQLU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 > 63300 nM (pChEMBL 4.198999881744385)
Descriptors: MW 368.46, ALogP 3.67, HBA 5, HBD 2, PSA 93.28, QED 0.73
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cncnc3)n2)c1
InChIKey: MWDPZSYGSINQCZ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 433.56, ALogP 2.81, HBA 8, HBD 3, PSA 96.88, QED 0.44
Compound (SMILES): C[C@H]1CNC(=O)c2cnc3ccc(nn23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: VUXRHLGQPPYZBE-WDEREUQCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): Cc1ccccc1C#C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: KMFKHPPTSPGLGV-WEDITUDFSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.48, ALogP -2.69, HBA 11, HBD 6, PSA 189.49, QED 0.24
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(-c3ccc(-c4ccccc4N)cc3)s2)cc(Cl)n1
InChIKey: PZSLDHYTTLETHL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 microsomal preparation using PGH2 as substrate assessed as inhibition of PGE2 synthesis preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.91, ALogP 5.06, HBA 6, HBD 2, PSA 93.79, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.[Br-].[Br-]
InChIKey: NKTPWCHACNCAGN-OWNZYUDVSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M4 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 630.87, ALogP 5.95, HBA 5, HBD 0, PSA 72.49, QED 0.06
Compound (SMILES): O=C1/C(=C/c2c3ccccc3cc3ccccc23)Oc2ccccc21
InChIKey: VQRMJHVCEPSKGB-HMAPJEAMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate by Amplex-Red MAO assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.36, ALogP 5.61, HBA 2, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): COc1ccc(N/N=C2\C(=O)N(CNc3c(C)cccc3C)N=C2Nc2ccccc2F)cc1
InChIKey: ODZRBRJFYWCHSW-WMMMYUQOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.51, ALogP 4.56, HBA 7, HBD 3, PSA 90.35, QED 0.45
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(CO[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)c1-c1ccccc1
InChIKey: HZRSFIOGIVAADH-JMPSBRMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 528.69, ALogP 7.3, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): CN(C)c1ccc(-c2oc3cc(N(C)CCN4C(=O)C=CC4=O)ccc3c(=O)c2O)cc1
InChIKey: ISAMJCNZWLOIAB-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to Alpha-synuclein (unknown origin) fibrils assessed as inhibition constant
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 433.46, ALogP 2.59, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): CC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCOCC(Nc2ncnc3[nH]ccc23)C1
InChIKey: DGJGBVORMCTBAA-UHUGOGIASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.37, ALogP 3.79, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3nn(C)cc3c2N2CC[C@@H](N)C2)n1
InChIKey: FKWAGVCCEZPSSL-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 479.49, ALogP 3.11, HBA 8, HBD 2, PSA 111.19, QED 0.45
Compound (SMILES): CCC(O)(CC)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: WFOOBUPCEYLVEO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 37870 nM (pChEMBL 4.420000076293945)
Descriptors: MW 325.41, ALogP 3.56, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)C(C)C)C(C)C
InChIKey: VPZXNPNLCOYTOT-LFNOXUFWSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P55926
Assay: Modulation of rat ASIC1 by two electrode voltage-clamp assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 3984.74
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1
InChIKey: JUBXGQLHLSANSK-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.75, ALogP 1.67, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: YNMINZGYDHKQQI-WKIKYWDLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1150.28
Compound (SMILES): Nc1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: CWKAMSLBSGZMJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.42, ALogP 4.3, HBA 6, HBD 4, PSA 104.54, QED 0.4
Compound (SMILES): COc1cccc([C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC3(C(=O)Nc4ccccc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)c1
InChIKey: RNXRJVOLCWAMHV-HDXZJQDKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 599.69, ALogP 5.76, HBA 6, HBD 3, PSA 101.68, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cccc(OC(F)(F)F)c5)c4n3)cc2)CC1
InChIKey: WELVYUFMNATKIK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 703.2 nM (pChEMBL 6.150000095367432)
Descriptors: MW 532.55, ALogP 4.06, HBA 9, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): CN(C(=O)Cn1ccc2cc(C(N)=O)cnc21)C1CCNCC1
InChIKey: YUSVGPVICZUTKJ-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 315.38, ALogP 0.35, HBA 5, HBD 2, PSA 93.25, QED 0.85
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: DQWJAMBRPFBOPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 677.51, ALogP 5.65, HBA 9, HBD 2, PSA 151.84, QED 0.18
Compound (SMILES): O=C(NC(c1cccc(Br)c1)n1ccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DMRIHRZWAMVDHG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate incubated for 1 hr by absorbance based analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 401.22, ALogP 3.53, HBA 5, HBD 1, PSA 90.06, QED 0.52
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1F
InChIKey: MLEPPZUCNUZMRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.36, ALogP 2.97, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): N#Cc1ccc(Oc2ccc(NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)cc2)cc1
InChIKey: LOSJEJRUSBEYTM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 15 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.5, ALogP 4.71, HBA 6, HBD 2, PSA 107.87, QED 0.32
Compound (SMILES): CC[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LBURPRQSNUJWHX-IYNKWVJVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.42, ALogP 3.66, HBA 3, HBD 0, PSA 51.21, QED 0.74
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(c2ncccn2)CC1
InChIKey: JUEZMCCALJINEA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 663.83, ALogP 4.26, HBA 11, HBD 1, PSA 135.6, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: SIYVCMMGXRSLJQ-QUVBDEBXSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1153.5
Compound (SMILES): Cc1ccc(COc2cccc3ccc(C(=O)NCc4ccc(C(=O)NO)cc4)nc23)cc1
InChIKey: XERRUFOXNBPZPF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 441.49, ALogP 4.17, HBA 5, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): Cl.c1cc(-c2ccc3scnc3c2)nc(Nc2ccc(CN3CCNCC3)cn2)n1
InChIKey: FLOLJPBFVSJASR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.52, ALogP 3.3, HBA 8, HBD 2, PSA 78.86, QED 0.53
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3C(F)F)cc2)nc2cnccc12)C(N)=O
InChIKey: VNIFDJAAIBQTNW-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.48, ALogP 5.45, HBA 5, HBD 2, PSA 104.69, QED 0.38
Compound (SMILES): CC1CN(c2ccncc2NC(=O)c2ccnn3cc(C4CC4)nc23)CCO1
InChIKey: LXLVKFBRQINQCN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 378.44, ALogP 2.48, HBA 7, HBD 1, PSA 84.65, QED 0.75
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: SLEHHVDVGRMINA-BRVVTCAVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 (unknown origin)
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1013.26
Compound (SMILES): CCCCc1ccc(-c2cccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)c2)cc1
InChIKey: GVFGZNGTYHTHRY-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 74090 nM (pChEMBL 4.130000114440918)
Descriptors: MW 426.47, ALogP 6.52, HBA 4, HBD 1, PSA 93.33, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cn2nncc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: OUGKXQMYRZZSFJ-QIAFELRXSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 747.85, ALogP -0.14, HBA 11, HBD 7, PSA 250.97, QED 0.1
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC2CCN(C)CC2)cc1
InChIKey: IVBJQWBZUWGOLK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.6, ALogP 3.6, HBA 7, HBD 2, PSA 93.37, QED 0.43
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: RPMQBLMPGMFXLD-PDUNVWSESA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to 6His-tagged human BRD9 bromodomain (134 to 239 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 953.18, ALogP 4.01, HBA 15, HBD 3, PSA 189.92, QED 0.1
Compound (SMILES): CC(C)NC(=O)N1CC[C@@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of human recombinant full length PAK2 assessed as phosphorylation FRET peptide substrate measured after 60 mins
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)Cn2nnnc2N1C
InChIKey: NTXUTSZEWZABTL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 473.5, ALogP 1.21, HBA 11, HBD 2, PSA 142.87, QED 0.44
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@H]1CC[C@@H](NC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: ADDKZOUNFAZVBP-NVNZTLJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 461.61, ALogP 4.29, HBA 5, HBD 3, PSA 96.27, QED 0.51
Compound (SMILES): C1=C(c2c[nH]c3ncccc23)CCN(CCCc2ccccc2)C1
InChIKey: IWLWNPOFKPUZCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [H3]DTG from sigma 1 receptor (unknown origin) by competition binding assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 317.44, ALogP 4.28, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): Fc1ccccc1-c1ccncc1CN1C(c2ccccc2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SBAJTIAHTZYESI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells measured after 5.5 hrs by steady-glo luciferase assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.46, ALogP 7.82, HBA 4, HBD 0, PSA 37.72, QED 0.24
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)[C@H]2CCOC2)CCN31
InChIKey: HGHGNXYWUVTGMS-BPQIPLTHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsome suspension using amodiaquine substrate incubated for 30 mins by LC/MS analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 541.57, ALogP 4.63, HBA 7, HBD 1, PSA 79.82, QED 0.5
Compound (SMILES): Cc1cccc(-c2ncn(Cc3ccc(C(=O)NO)cc3)n2)c1
InChIKey: NKTFXUHLHFJQGO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 14.73 nM (pChEMBL 7.829999923706055)
Descriptors: MW 308.34, ALogP 2.42, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3F)n2)c(F)c1
InChIKey: WTKSXRWOROTBGM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 330.29, ALogP 2.39, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2[nH]nc(C)c2c1
InChIKey: BUINPKKPZNJRSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.42, ALogP 4.45, HBA 4, HBD 3, PSA 87.82, QED 0.51