lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AJVLAWJRJGVGKI-LMZBPRJZSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 2118.48
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: RLBYKRSCHUVFAG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human N-terminal His-tagged IGF1R (960 to end residues) expressed in baculovirus infected Sf9 insect cells using IGF1Rtide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.09, ALogP 7.68, HBA 6, HBD 0, PSA 55.52, QED 0.27
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
InChIKey: PYEVWZHTBYTQQI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by Alphalisa assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCO)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: QYNMWWFWGBKARG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assessed as induction of [35S]-GTPgammaS binding after 60 mins by liquid scintillation spectrometric method
Measurement: EC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.54, ALogP 5.32, HBA 4, HBD 2, PSA 67.37, QED 0.57
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: BZAVHUAPRBYWRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 396.46, ALogP 1, HBA 9, HBD 2, PSA 127.98, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIKey: ZOVKZXYGCYCJCC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 461.55, ALogP 2.67, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: GPKSGHXGGFOCKK-PZUNEJSGSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 666.68, ALogP 2.68, HBA 9, HBD 6, PSA 224.81, QED 0.05
Compound (SMILES): COc1cccc(N2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: YMALABIXZXDMNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: IWLRYBONSKBFHV-CLFAQLJMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 869.04, ALogP 5.08, HBA 8, HBD 7, PSA 205.07, QED 0.06
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: BGEVIHODWMZVSQ-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.62, ALogP 4.52, HBA 9, HBD 4, PSA 150.71, QED 0.15
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-NRFANRHFSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding affinity to wild-type human full length BMX non-receptor tyrosine kinase (M1 to H675 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)COCCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: GWEPFMIMGIROJU-AWRGLXIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at Tango-KOR (unknown origin) expressed in HTLA cells harboring TEV-fused-beta-arrestin 2 assessed as increase in beta arrestin 2 recruitment after overnight incubation by BrightGlo reagent based assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 500.44, ALogP 3.58, HBA 4, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
InChIKey: XIUGOOSNVROHDP-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 379.46, ALogP 4.07, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): COc1ccc(C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C)cc1
InChIKey: OVLDWBHPQWHWAM-LCSFHULNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of C-terminal His6-tagged linked Dengue virus serotype 2 NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1723.97
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIKey: CWRARANSONEPBZ-CHWSQXEVSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: TRP selectivity screen (TRPC5)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(Br)cc2)C3)n(C)c1=O
InChIKey: UBGUCSIANXEIGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 1.22, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc2c(CCNc3nc(NCc4ccc(=O)[nH]c4)c4nc[nH]c4n3)c[nH]c2c1
InChIKey: FYNQORHKRPUAMT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) in presence of ATP at Km concentration by Cheng-Prusoff equation analysis
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.47, ALogP 2.8, HBA 7, HBD 5, PSA 136.4, QED 0.26
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: LIWMGZMUBKUREU-NIULTJEISA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Activity at RORbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-induced mitogenesis
Measurement: EC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIKey: AQSVMVNGAJNPNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 493.67, ALogP 5.13, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(CN)c3)ccc12
InChIKey: JUUSNAFIFJKARW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 360.42, ALogP 3.82, HBA 6, HBD 2, PSA 100.19, QED 0.56
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: KMDLWIUZTCBENC-XQQSRJNLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 44 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.78, ALogP 5.67, HBA 8, HBD 4, PSA 149.57, QED 0.25
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)C2C3NC(CC3CNC3CCCC3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: SFYSZVJXKDRKMX-UHFFFAOYSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human cathepsin E
Measurement: IC50 = 7547 nM (pChEMBL 5.119999885559082)
Descriptors: MW 559.82, ALogP 5.77, HBA 5, HBD 3, PSA 70.23, QED 0.25
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2s1
InChIKey: STAXSACHQUSXNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.44, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: HRRBQSDXCUZKKT-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.39, ALogP 2.21, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl
InChIKey: QNMCEOIKEURBDB-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of refolded pig heart mitochondrial MDH preincubated with Escherichia coli GroEL/GroES for 45 mins using sodium mesoxalate as substrate followed by compound addition and measured after 20 to 30 mins by spectrometric analysis
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3Br)C(C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1-mediated T cell activation in human Jurkat cells assessed in decrease in PMA/ionomycin-induced IL2 production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: BEIFOQGYNJPYEP-BPXGVECKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Full agonist activity at mouse MC5R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 693.21, ALogP 0.02, HBA 7, HBD 8, PSA 241.28, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: MBGPBHRYFCMIPN-XIQIEEFNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-VPR-MCA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1636.75
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CC(O)C4)c4ccccc43)CC2)CC1
InChIKey: LCHNDEARQJNFQA-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 409.62, ALogP 4.67, HBA 4, HBD 1, PSA 31.64, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(F)cc2)C3)n(C)c1=O
InChIKey: CTUMSDCOWIXQDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 0.59, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: JDPFLTTTZILSHX-WLOLSGMKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 518.11, ALogP 5.91, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): COCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: BKDLGAKRAHVMNP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.57, ALogP 2.6, HBA 10, HBD 2, PSA 101.73, QED 0.42
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nc2ccccc2s1
InChIKey: VRSYZFGFCIGGNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.37, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1
InChIKey: KJGVOZUUQNUFEO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.79, ALogP 5.77, HBA 4, HBD 1, PSA 72.19, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2C(F)(F)F)C3)n(C)c1=O
InChIKey: WQRBKPRTQRCLHW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 441.84, ALogP 2.16, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): COc1cc(Nc2ccnc3ccc(Cl)cc23)cc(OC)c1OC
InChIKey: FQUBTLMSWPIBBP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 344.8, ALogP 4.66, HBA 5, HBD 1, PSA 52.61, QED 0.73
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4cccnc4C)nn3C)c2c1
InChIKey: XOOOVBIJTLNDTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Qpatch method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.37, ALogP 2.9, HBA 7, HBD 0, PSA 74.95, QED 0.57
Compound (SMILES): CCCn1nnc(O)c1CC(N)C(=O)O
InChIKey: USYLWLCSVZBRGM-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA3 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 214.22, ALogP -0.65, HBA 6, HBD 3, PSA 114.26, QED 0.6
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: VPAFDEDTWDQIJF-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: ThermoFluor Assay: ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (Pantoliano, M. W., Petrella, E. C., Kwasnoski, J. D., Lobanov, V. S., Myslik, J., Graf, E., Carver, T., Asel, E., Springer, B. A., Lane, P., and Salemme, F. R. (2001) High-density miniaturized thermal shift assays as a general strategy for drug discovery. J Biomol Screen 6, 429-40, and Matulis, D., Kranz, J. K., Salemme, F. R., and Todd, M. J. (2005) Thermodynamic stability of carbonic anhydrase: measurements of binding affinity and stoichiometry using ThermoFluor. Biochemistry 44, 5258-66). This approach is applicable to a wide variety of systems, and rigorous in theoretical interpretation through quantitation of equilibrium binding constants (KD).In a ThermoFluor experiment where protein stability is monitored as the temperature is steadily increased, an equilibrium binding ligand causes the midpoint of an unfolding transition (Tm) to occur at a higher temperature. The shift in the melting point described as a ΔTm is proportional to the concentration and affinity of the ligand. The compound potency may be compared as a rank order of either ΔTm values at a single compound concentration or in terms of KD values, estimated from concentration response curves.
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 613.99, ALogP 6.1, HBA 7, HBD 1, PSA 76.3, QED 0.26
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1)OCc1ccccc1
InChIKey: HBDAKAAARJLQFK-MQKGHYHGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.61, ALogP 4.76, HBA 5, HBD 2, PSA 93.21, QED 0.31
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin)
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic HDAC substrate class 2A by fluorescence assay
Measurement: IC50 = 16180 nM (pChEMBL 4.789999961853027)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3cccc(C)c3oc2=O)cc1OC
InChIKey: YSSMFDCNHKVZSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: CFJCUMTYUVLAQW-RZQIEMFVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive antagonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in ghrelin-induced inositol phosphate production at 1 uM after 30 mins by HTRF assay
Measurement: Kd = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1598.92
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Br)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: ANPOOXGLUJDCFJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of recombinant human N-terminal GST-fused wild-type IDH2 using sodium (D)-isocitrate as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.39, ALogP 3.54, HBA 8, HBD 1, PSA 99.63, QED 0.34
Compound (SMILES): C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c1ccccn1
InChIKey: XACXTPQNHGFQOD-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.33, ALogP 1.73, HBA 5, HBD 4, PSA 115.82, QED 0.59
Compound (SMILES): C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MZXJUBCQPAWCDI-JTQLQIEISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at full length human mineralocorticoid receptor expressed in human U2OS cells by luciferase reporter gene assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.33, ALogP 2.58, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C1=NCCCN1C(=S)S2
InChIKey: VEXIKOBXIPCAHQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-HXUWFJFHSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): CC#CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: FCHSPYQBYVKMQM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 100 mins by [gamma-32P]-ATP assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.53, ALogP 3.45, HBA 7, HBD 5, PSA 133.06, QED 0.24
Compound (SMILES): Fc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: XDJQLZOPVNEPPF-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.34, ALogP 2.67, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: XIZNXSSAZSFJJR-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.93, ALogP 1.03, HBA 11, HBD 3, PSA 168.47, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: LWHQMSMLWVYUDX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.49, ALogP 3.58, HBA 9, HBD 3, PSA 118.88, QED 0.38
Compound (SMILES): O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: PEFBFISDEVURKN-NRFANRHFSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Competitive inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.48, ALogP 2.51, HBA 6, HBD 3, PSA 113.42, QED 0.36
Compound (SMILES): CN1CCN(c2nc(N)nc(CSc3ccccc3)n2)CC1
InChIKey: BLSFBNPNIDSZLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.43, ALogP 1.5, HBA 7, HBD 1, PSA 71.17, QED 0.86
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(CO)c2)c(C#N)c1-c1ccco1
InChIKey: AWILPOCGXGKWER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 362.41, ALogP 3.45, HBA 7, HBD 2, PSA 119.86, QED 0.67
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AJVLAWJRJGVGKI-LMZBPRJZSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by alphascreen surefire assay
Measurement: EC50 = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 2118.48
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: RLBYKRSCHUVFAG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant human N-terminal GST-tagged INSR (1011 to end residues) expressed in baculovirus infected Sf9 insect cells using Axltide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.09, ALogP 7.68, HBA 6, HBD 0, PSA 55.52, QED 0.27
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
InChIKey: PYEVWZHTBYTQQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O14686
Assay: Inhibition of MLL2 (unknown origin) using SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by Alphalisa assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: BZAVHUAPRBYWRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 396.46, ALogP 1, HBA 9, HBD 2, PSA 127.98, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIKey: ZOVKZXYGCYCJCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 461.55, ALogP 2.67, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): COc1cccc(N2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: YMALABIXZXDMNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
InChIKey: VCBIBVVLZLAVMF-NRFANRHFSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to wild-type human partial length TXK tyrosine kinase (L238 to W527 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 5.59, HBA 5, HBD 3, PSA 89.18, QED 0.35
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OC(C)=O)c(OC(C)=O)c1-3
InChIKey: XIUGOOSNVROHDP-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 379.46, ALogP 4.07, HBA 5, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
InChIKey: GGHMHTCINUOUQI-LSHDLFTRSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.48, ALogP 1.36, HBA 7, HBD 2, PSA 165.07, QED 0.38
Compound (SMILES): COc1ccc(C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C)cc1
InChIKey: OVLDWBHPQWHWAM-LCSFHULNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His6-tagged linked West Nile virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by AbzGly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1723.97
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: VNBKZNNTVDGEAL-NUGSKGIGSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.93, ALogP 2.02, HBA 7, HBD 2, PSA 165.07, QED 0.35
Compound (SMILES): COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChIKey: CWRARANSONEPBZ-CHWSQXEVSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: TRP selectivity screen (TRPC6)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.29, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc2c(CCNc3nc(NCc4ccc(=O)[nH]c4)c4nc[nH]c4n3)c[nH]c2c1
InChIKey: FYNQORHKRPUAMT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of IP6K3 (unknown origin) in presence of ATP at Km concentration by Cheng-Prusoff equation analysis
Measurement: Ki = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 430.47, ALogP 2.8, HBA 7, HBD 5, PSA 136.4, QED 0.26
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: XWKQZYOSWGEGIH-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.82, ALogP 3.44, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4cccc(F)c4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: LIWMGZMUBKUREU-NIULTJEISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.59, ALogP 6.22, HBA 4, HBD 1, PSA 91.75, QED 0.39
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1
InChIKey: NRSBRNRWCATXOT-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.03, ALogP 3.7, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3oc(-c4ccc[nH]4)nc3I)c12
InChIKey: QFXGRFBNODUHIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.09, ALogP 5.19, HBA 3, HBD 2, PSA 66.84, QED 0.39
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cocn4)c(CN)c3)ccc12
InChIKey: JUUSNAFIFJKARW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS D597N mutant expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.42, ALogP 3.82, HBA 6, HBD 2, PSA 100.19, QED 0.56
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2s1
InChIKey: STAXSACHQUSXNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.44, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: HRRBQSDXCUZKKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.39, ALogP 2.21, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)ccc1Cl
InChIKey: QNMCEOIKEURBDB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YTBODSVQSOILIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 505.64, ALogP 3.02, HBA 8, HBD 2, PSA 110.22, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3Br)C(C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in Rel-b cleavage
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: MBGPBHRYFCMIPN-XIQIEEFNSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor 12a using Ac-QRFR-pNA as substrate at pH 8 and 298 K measured every 60 secs for 600 secs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1636.75
Compound (SMILES): COCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: BKDLGAKRAHVMNP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 1 hr by Fluorescence polarization binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.57, ALogP 2.6, HBA 10, HBD 2, PSA 101.73, QED 0.42
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nc2ccccc2s1
InChIKey: VRSYZFGFCIGGNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.37, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1
InChIKey: KJGVOZUUQNUFEO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.79, ALogP 5.77, HBA 4, HBD 1, PSA 72.19, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2C(F)(F)F)C3)n(C)c1=O
InChIKey: WQRBKPRTQRCLHW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.84, ALogP 2.16, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1nnc(O)c1CC(N)C(=O)O
InChIKey: USYLWLCSVZBRGM-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP -0.65, HBA 6, HBD 3, PSA 114.26, QED 0.6
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: WHVFOLXIIVBJTJ-ICCPGPOKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO
InChIKey: YQEOLWSMXGNTKB-SOFGYWHQSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using fluorogenic HDAC substrate class 2A by fluorescence assay
Measurement: IC50 = 8592 nM (pChEMBL 5.070000171661377)
Descriptors: MW 293.28, ALogP 1.98, HBA 4, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: CFJCUMTYUVLAQW-RZQIEMFVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive antagonist activity at human SNAP-tagged GHSR expressed in HEK293T cells assessed as reduction in ghrelin-induced calcium production at 1 uM after 15 mins by Fluo 4-AM dye-based fluorescence assay
Measurement: Kd = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1598.92