lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2cc(Nc3nc(Nc4cc(C5CCC5)[nH]n4)c4ccccc4n3)ccc2[nH]1
InChIKey: IRHKEIHYXBFQBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.47, ALogP 4.57, HBA 7, HBD 5, PSA 133.22, QED 0.29
Compound (SMILES): CCc1nn(CC2CC2)c(C)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CC4CC4C3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: POFJJAROYFMIIN-HKELVWSBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 562.77, ALogP 5.7, HBA 5, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: SOKWAQDMVUMRKD-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.37, ALogP 2.12, HBA 4, HBD 1, PSA 53.01, QED 0.94
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](N)C[C@H]2C)n1
InChIKey: KGBACHRSVCXHFP-KGLIPLIRSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 493.52, ALogP 3.5, HBA 8, HBD 2, PSA 111.19, QED 0.44
Compound (SMILES): CCOC(=O)Cc1sc(-c2ccccc2)nc1O
InChIKey: PHYVXCBKJPSCFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 263.32, ALogP 2.62, HBA 5, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): NC(=O)c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIKey: RLVOAFVRHDAICG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 458.51, ALogP 4.87, HBA 4, HBD 2, PSA 85.24, QED 0.46
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: IUFLRSMAQREKRN-UIICDIJFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.69, ALogP 6.11, HBA 8, HBD 1, PSA 83.84, QED 0.28
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MOZIKWXTNVWDAB-JPNWVCBHSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Binding affinity to ASBT (unknown origin) assessed as inhibition constant
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 447.62, ALogP 3.8, HBA 4, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCOC1
InChIKey: OEVVEYKGMZWMKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.33, ALogP 2.47, HBA 5, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSS[C@H]2C[C@@H](C(N)=O)N(C2)C1=O
InChIKey: ORBDIZVFKMYSIH-YVJOSFEESA-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1042.3
Compound (SMILES): O=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccccc1
InChIKey: VGXBDMKMLQSIEZ-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 436.47, ALogP 4.03, HBA 6, HBD 1, PSA 90.02, QED 0.43
Compound (SMILES): Cc1ccc2c(=O)n(-c3ccc(OC[18F])cc3)c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc2c1
InChIKey: RIJZEJXWPNGPPD-IZYGCTIASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to PDE10A (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 515.54, ALogP 4.63, HBA 7, HBD 0, PSA 90.73, QED 0.32
Compound (SMILES): COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: HVSWHSCHDKSPHW-NDEPHWFRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgammmat LBD expressed in Escherichia coli by FRET co-activator peptide assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568, ALogP 5.93, HBA 7, HBD 1, PSA 85.95, QED 0.27
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCC1
InChIKey: TWOLOFZTTCIWID-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 542.68, ALogP 4.42, HBA 8, HBD 1, PSA 106.58, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3)nn2)c(C)c1
InChIKey: ICJAIKZNSKSMCA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 573.66, ALogP 5.71, HBA 8, HBD 3, PSA 113.41, QED 0.21
Compound (SMILES): CC(C)n1cc(C(=O)NC2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: DJHWPKSBDIEQGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 550.65, ALogP 3.26, HBA 11, HBD 2, PSA 145.92, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)[C@@H](O)[C@H]1O
InChIKey: PNZFOGQAKKAJAB-ZOFBHSOPSA-N
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.62, ALogP -0.41, HBA 13, HBD 5, PSA 191.15, QED 0.18
Compound (SMILES): [2H]C([2H])([2H])n1ncc2cc(-c3nc(NCc4cccc(F)c4)[nH]c3-c3cccc(C)n3)ccc21
InChIKey: QYMHHIWJCCQYPU-BMSJAHLVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(O)c1
InChIKey: XWHBXDQVWFGBIE-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta secretion preincubated for 20 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 329.4, ALogP 2.07, HBA 7, HBD 2, PSA 83.4, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(c2c(C#N)nnc3c(OC)cc(F)cc23)CC1
InChIKey: YNPKFJJWPPJTHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.42, ALogP 2.98, HBA 7, HBD 0, PSA 74.51, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1cccc(C(F)(F)F)c1)cn2CCCCCCC(=O)NO
InChIKey: ZEWRQBNFEANYQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 513.56, ALogP 6.98, HBA 5, HBD 2, PSA 80.29, QED 0.14
Compound (SMILES): CCCc1cc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIKey: JWCWYJRYYPLCOC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 601.82, ALogP 5.09, HBA 10, HBD 1, PSA 94.78, QED 0.3
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: XHXCJKNEBFAUSE-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): C[C@H]1CN(C2COC2)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: XQGSCOPKLHKANW-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 643.05, ALogP 2.08, HBA 11, HBD 3, PSA 160.84, QED 0.27
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-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 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): N#CC1=C(NC[C@]2(O)O[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIKey: DNWQRABCPKVEES-IGMJBKBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX-2 by Cayman colorimetric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 510.91, ALogP -0.95, HBA 11, HBD 8, PSA 204.08, QED 0.24
Compound (SMILES): C=CC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: GWXTUUGNDSZLLS-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 393.42, ALogP 3.25, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(S(=O)(=O)CC)CC1
InChIKey: MMFRJKPGXIZWQR-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 677.87, ALogP 3.61, HBA 10, HBD 1, PSA 143.96, QED 0.19
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccccc2CNC(=N)NC1=O
InChIKey: OOTJXWDTBLCNSJ-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 564.74, ALogP 4.04, HBA 5, HBD 7, PSA 154.46, QED 0.14
Compound (SMILES): CCCCCCCCCCNC(=O)OC[C@H](CSC[C@@H](NC(C)=O)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC
InChIKey: UHAAOSFNYKAWJW-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 843.07, ALogP 5.67, HBA 11, HBD 6, PSA 220.08, QED 0.03
Compound (SMILES): COC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: SVHKJDRBSUITJR-HQNIOCCESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 699.84 nM (pChEMBL 6.159999847412109)
Descriptors: MW 314.43, ALogP 3.84, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): CC(C)COC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)OCC(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: UEKBYQNZTYTJOM-TXOOBNKBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.64, ALogP 4.76, HBA 8, HBD 4, PSA 185.4, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCOCCOc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)cccc12
InChIKey: ZSMFHUZSPSQRDI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 720.8, ALogP 4.48, HBA 11, HBD 3, PSA 184.5, QED 0.1
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCCCC4)cc3)c2cc1C(N)=O
InChIKey: UAAXOVJLODMDLH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 542.64, ALogP 5.45, HBA 8, HBD 3, PSA 133.39, QED 0.27
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: WCPVWRMAAREQIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 437.5, ALogP 4.39, HBA 5, HBD 1, PSA 87.21, QED 0.48
Compound (SMILES): O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NCc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1
InChIKey: XMFWOSZPCRXJEP-GASGPIRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease assessed as inhibition constant
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.65, ALogP 4.51, HBA 4, HBD 4, PSA 64.52, QED 0.23
Compound (SMILES): CN(C)[C@@H](CO)C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: SIJFBZLNOBZWKH-FQEVSTJZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 4021 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.34, ALogP 3.38, HBA 5, HBD 2, PSA 70.39, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)n1
InChIKey: KSOMZFQHZKDLEI-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN1CCN(C)CC1
InChIKey: KCJYXWFJWYEKIJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 633.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 615.78, ALogP 3.73, HBA 10, HBD 1, PSA 119.05, QED 0.21
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2cccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HPJJJAKXYPZMQZ-UYMKNZQYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 909.1, ALogP 5.75, HBA 6, HBD 4, PSA 157.02, QED 0.11
Compound (SMILES): O=C(CCCCCCNCc1ccc(-c2ccccc2)s1)NO
InChIKey: SGDSORAAJXVVRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 332.47, ALogP 3.96, HBA 4, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): CC(=O)NCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIKey: BWGDNQKDAHVZHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 506.99, ALogP 2.94, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)OCc1cc(=O)c(O)co1
InChIKey: RMTQSKOHPHVIPI-DUXPYHPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.29, ALogP 1.87, HBA 7, HBD 1, PSA 95.2, QED 0.68
Compound (SMILES): Cc1c(C(=O)NC(CCC(C)C)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: IYRALDFBMJGLBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.56, ALogP 4.65, HBA 3, HBD 3, PSA 91.06, QED 0.61
Compound (SMILES): CC(=O)Oc1cc2oc(-c3ccc(C)cc3)cc2cc1-c1c[se]nn1
InChIKey: MRGJSXNQCOVHTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.29
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
InChIKey: LGAFZGSECXDYIR-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 645.04, ALogP 2.86, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): COc1ccc(CC[C@H](O)C[C@@H](O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: CEMSFXMWZYRLOI-RJHNKFTKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human Hep3B cells assessed as inhibition of IL-6 stimulated STAT3 expression by luciferase reporter assay
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.51, ALogP 3.49, HBA 7, HBD 2, PSA 86.61, QED 0.53
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3CC[C@](C)(O)CC3)cc2cc1Cl
InChIKey: NUYCWNJIHYOIHZ-LCMPSIMXSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 388.9, ALogP 3.31, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIKey: NJMQBMZZAOYDRF-CYBMUJFWSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 303.32, ALogP 0.55, HBA 5, HBD 3, PSA 126.94, QED 0.51
Compound (SMILES): Cc1c(C(=O)N[C@H](CCC2CC2)C(=O)Nc2ccccc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: FSDGOJSCOXFEFN-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 421.54, ALogP 4.41, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): Cc1nnnn1-c1ccc(C(=O)NCc2cccc(C(=O)NC3=NC4CCN(C)CC4S3)c2)cc1
InChIKey: PDYINJWAFUDMHN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.59, ALogP 1.81, HBA 9, HBD 2, PSA 117.4, QED 0.56
Compound (SMILES): O=C(O)c1ccc(-c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)no2)cc1
InChIKey: FBUGRWQZGZCWQM-PMOLBWCYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 581.46, ALogP 6.99, HBA 8, HBD 1, PSA 114.72, QED 0.24
Compound (SMILES): Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
InChIKey: VMWGOGLRXDKKHQ-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 295.26, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(C)c2)cn1
InChIKey: XFEAAKDJDRATHA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 (781 to 1338 residues) expressed in insect cells incubated for 1 hr by caliper mobility shift assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 570.59, ALogP 5.89, HBA 5, HBD 3, PSA 89.6, QED 0.24
Compound (SMILES): O=C(Cn1cc(COc2ccc(C3Nc4ccccc4C(=O)N3Nc3ccccc3)cc2)nn1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DBYZGXBGRGIJCJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 590.6, ALogP 5, HBA 10, HBD 3, PSA 156.55, QED 0.15
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)CNC(=O)c4ccc(O)c(O)c4)sc3C2)c(Cl)c1Cl
InChIKey: ADUXHLNCDZRIAM-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity using pBR322 as substrate incubated for 10 mins in presence of NADH and ATP by supercoiling assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.41, ALogP 3.15, HBA 7, HBD 6, PSA 156.44, QED 0.26
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H](OO[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PQZGKQBMOYUNOS-JWZJVJNFSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Binding affinity to heparanase (unknown origin) assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2094.08
Compound (SMILES): CCCC(CCC)c1c(CC)nn2c(-c3ccc(Cl)cc3Cl)nc(C)nc12
InChIKey: FLUMETSDHCBPMP-UHFFFAOYSA-N
Target: Corticoliberin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01143
Assay: Binding affinity to rat CRF receptor assessed as inhibition constant
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 405.37, ALogP 6.65, HBA 4, HBD 0, PSA 43.08, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3Cc3nnnn3[C@]12C
InChIKey: MIQKAEOABWRKCI-VPUMZWJWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of 6 His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 9,10-phenanthrenequinone as substrate assessed as substrate reduction by measuring change in NADPH fluorescence incubated for 30 mins by fluorescence spectroscopic analysis relative to control
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 430.59, ALogP 3.67, HBA 6, HBD 2, PSA 101.13, QED 0.76
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCNC(=O)Cc1ccc(CC(=O)OC)cc1
InChIKey: CZHMMVUCDGBBOT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.58, ALogP 2.98, HBA 7, HBD 3, PSA 119.23, QED 0.32
Compound (SMILES): CCOc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)nc(OCC)n1
InChIKey: PNFVGYJFRVSSNS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.45, ALogP 2.43, HBA 10, HBD 1, PSA 122.51, QED 0.55
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3cnc(CN4CCCC4)s3)c2n1
InChIKey: FDTXVYHARLYCAO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 24 hrs by quanti-blue reagent based analysis
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.54, ALogP 3.23, HBA 8, HBD 2, PSA 116.74, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCC(F)(F)C2)n1
InChIKey: MMWACXSMRWAKJQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.46, ALogP 2.9, HBA 5, HBD 0, PSA 52.57, QED 0.79
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(C)(C)C
InChIKey: LKFNWGLPRMTEFR-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.45, ALogP 2.98, HBA 6, HBD 1, PSA 78.15, QED 0.69
Compound (SMILES): O=C1Cc2cc(N3C(=O)c4ccccc4C3=O)ccc2CN1C(=O)c1ccccc1
InChIKey: UHILWSKZCOLDGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.4, ALogP 3.21, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): O=C(CCCn1cc(CN2C(=O)/C(=N\O)c3cc(Br)ccc32)nn1)NO
InChIKey: XAIHTCRHNKEQCL-RGEXLXHISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 423.23, ALogP 1.05, HBA 8, HBD 3, PSA 132.94, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1C
InChIKey: XFCIWMKGBAWFGT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 310.32, ALogP 0.91, HBA 7, HBD 2, PSA 104.62, QED 0.73
Compound (SMILES): Cc1ccccc1CCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: UETNLBIZBMHQGS-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 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.53, ALogP 5.09, HBA 3, HBD 2, PSA 60.77, QED 0.59
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(c2ncnc3sccc23)CC1
InChIKey: UJJCDSDROQBQQE-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase PEAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H792
Assay: Inhibition of PEAK1 (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.46, ALogP 3.56, HBA 7, HBD 0, PSA 64.55, QED 0.65
Compound (SMILES): Cn1nc(C2NN(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c32)cc1C(C)(C)O
InChIKey: BLBOVCBBXCEEPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using biotin as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.5, ALogP 0.34, HBA 10, HBD 3, PSA 149.22, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1c(=O)n(Cc1cccnc1)c1cccc(Cl)c12
InChIKey: TWQAQMSDCDNDFY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.81, ALogP 2.92, HBA 7, HBD 0, PSA 78.49, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: RFSHDJSEZIBHMF-GOTQZIDZSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 4375.93
Compound (SMILES): CC1=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1
InChIKey: WFJDTYSQBHCNGC-LWZURRPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 478.54, ALogP -1.85, HBA 11, HBD 7, PSA 178.53, QED 0.2
Compound (SMILES): CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIKey: CAXFSIWSCHLEMR-NSHDSACASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 283.37, ALogP 1.94, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)s1
InChIKey: ROKNTXACUCMRQU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.29, ALogP 2.99, HBA 4, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(I)cc2)[C@@H](O)[C@H]1O
InChIKey: DTGDPERSVLQUKR-SWQDORGXSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 583.39, ALogP -0.06, HBA 11, HBD 5, PSA 185.87, QED 0.21
Compound (SMILES): CNCCNCc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C)CC3)n2)c1
InChIKey: ZJQRFAARAWIDNP-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 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 449.6, ALogP 2.78, HBA 8, HBD 2, PSA 82.35, QED 0.51
Compound (SMILES): N[C@H](C(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIKey: KPDVUADRCLFCSE-QHCPKHFHSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.36, ALogP 5.16, HBA 4, HBD 2, PSA 72.94, QED 0.43
Compound (SMILES): Cn1c(N)nc(Cc2ccc3ccccc3c2)cc1=O
InChIKey: TWJAUKNIXRWYHM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 265.32, ALogP 2.11, HBA 4, HBD 1, PSA 60.91, QED 0.77
Compound (SMILES): CCN1CCN(Cc2cccc3ccccc23)[C@@H](CCO)C1
InChIKey: FDUWKETXXFSWBN-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to sigma 1 receptor expressed in guinea pig brain
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 298.43, ALogP 2.73, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cc1noc2c1-c1c[nH]c(=O)cc1C(c1ccc(Cl)cc1)=NC2
InChIKey: MSUVDBQOKRLTIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.75, ALogP 3.34, HBA 4, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCO)cc1OC
InChIKey: CTBDABLNTBKPOJ-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.5, ALogP 2.26, HBA 8, HBD 3, PSA 119.59, QED 0.39
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3ccccc3c2)n1
InChIKey: ZQPHIGGVONVAFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 339.4, ALogP 3.95, HBA 5, HBD 2, PSA 82.75, QED 0.51
Compound (SMILES): CCCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: KLANKRDDKYTZGD-AHMAJHLOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.5, ALogP 4.49, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): Cn1cc(Br)cc1C(=O)NC[C@H]1CC2N=C(N)NC2[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c(Br)[nH]1
InChIKey: WGWZGNLGXNONMX-PBAWDLSSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 715.25, ALogP 2.18, HBA 8, HBD 7, PSA 184.03, QED 0.2
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC)c1)C(=O)CN(C)C
InChIKey: HYUNCLYTSLEBLN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 191.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 560.7, ALogP 4.04, HBA 9, HBD 1, PSA 115.81, QED 0.23
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(Cc3ccccc3)cn21
InChIKey: QNIOIFHLCVBHRV-QNWHQSFQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 304.3, ALogP -0.13, HBA 6, HBD 4, PSA 115.81, QED 0.63
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2c(C#N)cc(CNCCO)cn2n1
InChIKey: OULDABFTGYNJNH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 452.47, ALogP 2.66, HBA 9, HBD 2, PSA 128.49, QED 0.43
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3cccc(F)c3)n[nH]c2N1
InChIKey: SAZBTHPCNXLONC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 315.23, ALogP 2.31, HBA 3, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): CN(C)CCNCCCN1c2ccccc2Sc2ccccc21
InChIKey: WYOHALDRGPBWRS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.5, ALogP 3.83, HBA 4, HBD 1, PSA 18.51, QED 0.78
Compound (SMILES): OC(CN1CCc2ccccc2C1)Cn1cc(-c2cccc(NC3CCOCC3)c2)nn1
InChIKey: ZFLLPKLPZNALGX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 human PRMT5 using [3H]-SAM as substrate by radioactive methylation assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.56, ALogP 2.96, HBA 7, HBD 2, PSA 75.44, QED 0.6
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCCC1
InChIKey: MNUPLPUTMVVFAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 3528 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.49, ALogP 3.12, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)N2CCC2)c(F)cc1F)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: ZQEUTYFEAZDLTC-UAVUOLJFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 expressed in human Caco-2 cells using H-Gly-Pro-AMC as substrate measured for 30 mins by microplate reader analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 582.62, ALogP 2.81, HBA 5, HBD 2, PSA 112.81, QED 0.47
Compound (SMILES): Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)O2
InChIKey: BMULIHKKHQHUGJ-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 = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.42, ALogP 2.96, HBA 8, HBD 3, PSA 157, QED 0.29
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)C(=O)N1
InChIKey: IAJNULNMWPZFDR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 326.31, ALogP 0.11, HBA 5, HBD 1, PSA 100.62, QED 0.61
Compound (SMILES): COc1cc(-n2cc(CCCCN)[n+](C)n2)ccc1-c1nc(CCc2ccc(-c3ccccc3)cc2)cs1.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: ZCVKWVHUZFNROQ-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 524.71, ALogP 5.56, HBA 6, HBD 1, PSA 69.84, QED 0.18
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(N(C)C)c3)c2C)c1
InChIKey: IWJFBTZTUJGUFH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 381.44, ALogP 2.91, HBA 7, HBD 1, PSA 81.51, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: NGDVLVFWJKIGPO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 4.12, HBA 5, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Fc1ccc(CN2CCCCC2c2cc3ccccc3[nH]2)cc1
InChIKey: NBJDKJUIPOILKD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor (unknown origin)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 308.4, ALogP 5.03, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1
InChIKey: ZDXZUUFMRKCDHG-XFFZJAGNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.41, ALogP 2.75, HBA 7, HBD 1, PSA 76.47, QED 0.87
Compound (SMILES): C#Cc1cnc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)nc1-c1cn2c3c(cccc13)CCC2
InChIKey: UVAQIYRGODMQEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 549.68, ALogP 4.9, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1
InChIKey: PAYHXNIDUQPYRD-HRXUQERBSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 464.42, ALogP 0.15, HBA 11, HBD 4, PSA 157.28, QED 0.37
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnn3cc(Cl)cc3c2=O)CC1)c1ccccc1
InChIKey: DMJFXXMZQCXCPL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.92, ALogP 2.7, HBA 6, HBD 1, PSA 79.84, QED 0.68
Compound (SMILES): CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OC(C)C)c1
InChIKey: NHPGPVYPYBWTBU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of RXRalpha (unknown origin)
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 341.45, ALogP 5.45, HBA 3, HBD 1, PSA 49.77, QED 0.73