lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(N)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XLFSAXYAJVDYMR-HAXDFEGKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 422.45, ALogP 1.15, HBA 10, HBD 4, PSA 154.56, QED 0.38
Compound (SMILES): CCc1cc(NCCOC)c2c(F)cc(OCc3cncc(-n4cc(C5CCCO5)c5c(N)ncnc54)n3)cc2n1
InChIKey: MNBOIAMNWNVYRO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 558.62, ALogP 4.53, HBA 11, HBD 2, PSA 135.12, QED 0.24
Compound (SMILES): CCc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIKey: MGUIUBDNWFFWTR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.27, ALogP 2.29, HBA 4, HBD 3, PSA 88.24, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1584.53 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: QAXKNGODUAVCKD-UXBASLOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1949.35
Compound (SMILES): CN1CCC(=O)C(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
InChIKey: PIQAQCBLCAMXNP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 553.59, ALogP 3.57, HBA 7, HBD 0, PSA 80.56, QED 0.46
Compound (SMILES): C[C@@H]1CN(C(=O)c2cn(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC3(C)C)c(=O)cc2-c2ccccc2)CCN1
InChIKey: XKPGXTAAYRECMH-AZAGJHQNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 590.81, ALogP 4.55, HBA 6, HBD 2, PSA 94.88, QED 0.49
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3C3CC3)nc3ccccc23)nc1
InChIKey: CFOFXKNDQPMIDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.44, ALogP 5.18, HBA 4, HBD 1, PSA 50.7, QED 0.54
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(NC6C7CC6C7)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: OTFRZDXPKCXPKQ-GSXZSNAISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 557.59, ALogP 2.85, HBA 12, HBD 3, PSA 151.05, QED 0.27
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIKey: UQTCYZMFLJMMQW-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.42, ALogP 4.31, HBA 5, HBD 2, PSA 88.49, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3cccc(C(=O)O)c3)cc2F)N1CC(C)(C)F
InChIKey: IZELFNWCCWYGRX-CHAGWJKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KLXMUHGJZLQVLU-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1512.81
Compound (SMILES): Cc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)cc1
InChIKey: GUPLWKYDLQBGBO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: UASVVPMMWLZVOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.39, ALogP 3.1, HBA 7, HBD 1, PSA 117.44, QED 0.53
Compound (SMILES): C[C@H]1CNCc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O1
InChIKey: FQKVVJWHVBASHR-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 184.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 341.39, ALogP 2.38, HBA 6, HBD 1, PSA 54.69, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
InChIKey: CFXFHVGCTLQYSO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 526.58, ALogP 3.96, HBA 5, HBD 3, PSA 101.98, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: LAHACCBCOVQCEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 359.33, ALogP 3, HBA 3, HBD 3, PSA 101.29, QED 0.79
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccccn2)[C@@H](O)[C@H]1O
InChIKey: XFKPRXYOLNDFEW-SRMUXQRQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 1.32, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): Cn1cc(-c2cc(=O)n(CC3(O)CCN(C(=O)NCc4ccccc4)CC34CCCC4)cn2)cn1
InChIKey: AIXVXLSWKQOWQM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.58, ALogP 2.55, HBA 7, HBD 2, PSA 105.28, QED 0.59
Compound (SMILES): CCc1cc(N(C)CC2CC2)c2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: XBTSFWWKDWHDPI-JDCTXFJWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 586.67, ALogP 4.05, HBA 11, HBD 2, PSA 129.37, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)noc2c1
InChIKey: OXYNVAXXZFXAPS-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1723.5 nM (pChEMBL 5.760000228881836)
Descriptors: MW 495.92, ALogP 4.2, HBA 8, HBD 4, PSA 126.08, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OWQJOMJUQSWFOD-CIPWDXRLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 3570.31
Compound (SMILES): CC1(C)CCc2c(-c3ccc(F)cc3F)cc(C(N)=O)nc2O1
InChIKey: IDHJIKSQWCGDIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Biological Assays: The utility of the compounds of the invention as an inhibitor of metabotropic glutamate receptor activity, in particular mGluR2 activity, may be demonstrated by methodology known in the art and as described as follows. Inhibition constants (IC50s; the concentration of compound required to provide 50% of maximal activity) are determined as follows. The compounds of the invention were tested in a fluorescence laser imaging plate reader based assay. This assay is a common functional assay to monitor Ca2+ mobilization in whole cells expressing recombinant receptor coupled with a promiscuous G-protein. CHO (Chinese hamster ovary) dhfr− cells stably expressing recombinant human mGluR2 and Gα16 loaded with Fluo-4 AM (Invitrogen, Carlsbad Calif., USA) were treated with various concentrations of each of the tested compounds of the invention and the Ca2+ response was monitored on a FLIPR384 instrument (Molecular Devices, Sunnydale Calif., USA). Maximal agonist activity was measured in the presence of 2,500 nM glutamate and the inhibition provided by a range of compound concentrations sufficient to minimally and maximally inhibit the glutamate-dependent response was monitored over time. The maximum calcium response at each concentration of compound for agonist or antagonist were plotted as dose responses and the curves were fitted with a four parameter logistic equation giving IC50 and Hill coefficient using the iterative non-linear curve fitting software ADA (Merck & Co., Inc.). Data in the following table lists the activity of each compound to inhibit glutamate-dependent mGluR2 activity in this cellular assay.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 318.32, ALogP 3.23, HBA 3, HBD 1, PSA 65.21, QED 0.92
Compound (SMILES): CC(C)(C)C1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: HTPAYMDYLIERNT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 443.55, ALogP 3.58, HBA 5, HBD 2, PSA 82.5, QED 0.49
Compound (SMILES): C[C@H](CO)NC(=O)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KOZXABDZISOERO-BPLDGKMQSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.47, ALogP 3.36, HBA 3, HBD 4, PSA 94.22, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: XPOWARVCEMHMHG-MUUNZHRXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 508.57, ALogP 4.1, HBA 5, HBD 2, PSA 87.46, QED 0.54
Compound (SMILES): O=C1c2nc3cccc(-c4ccccc4)c3n2CCN1CC1CC1
InChIKey: NWJOHJUFXCXJEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.39, ALogP 3.57, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cccc(C(=CCNCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2cccc(OC)c2)c1
InChIKey: DOWWARCXHKBRSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 554.56, ALogP 6.63, HBA 5, HBD 1, PSA 36.97, QED 0.25
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cccc(C)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: AIRDSZAGXOMJSN-NDXORKPFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 521.54, ALogP 3.25, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CNC(=O)Nc4cccc(N5CCC5)n4)c3)c3ncnc(N)c23)n1
InChIKey: IRXNSOGXQXELNZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 495.55, ALogP 2.73, HBA 10, HBD 3, PSA 144.7, QED 0.33
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)ccc1F
InChIKey: POICTTGYTDVWLU-JTSJOTPCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 581.64, ALogP 4.09, HBA 6, HBD 2, PSA 90.7, QED 0.48
Compound (SMILES): Cn1ccc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)n1
InChIKey: OUAJNDMESMVYOP-VWLOTQADSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 449.52, ALogP 3.85, HBA 9, HBD 1, PSA 91.27, QED 0.43
Compound (SMILES): O=C(NCC(F)(F)F)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QFPAQZNDGCUTIR-HAQNSBGRSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 426.36, ALogP 5.42, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CC[C@H]1CO
InChIKey: PUOOOXNDGNMTRW-ZQIUZPCESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.43, ALogP 4.34, HBA 2, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)OCS[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: AHDOYBXQIUSLFF-QBBSVUFPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 922.82, ALogP 4.9, HBA 24, HBD 2, PSA 281.36, QED 0.14
Compound (SMILES): CC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
InChIKey: PPWJBMKECLBAGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 564.62, ALogP 4.66, HBA 7, HBD 3, PSA 130.13, QED 0.28
Compound (SMILES): CN(C1CCC1)S(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)c1
InChIKey: OTJZIIYTWDTWOE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 454.6, ALogP 3.89, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
InChIKey: FPFGEPDLUGAUFH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.57, ALogP 5.18, HBA 10, HBD 1, PSA 134.11, QED 0.28
Compound (SMILES): CC1CCCN(c2ccnc3sc(C(N)=O)c(N)c23)C1
InChIKey: MVACMLLVOGXSAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 290.39, ALogP 2.21, HBA 5, HBD 2, PSA 85.24, QED 0.89
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3cnccc3c2)c1
InChIKey: IPGJUUKQBVYLBL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC1(C)CCN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)CC1
InChIKey: FMVSGMCYTPMIRT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 443.55, ALogP 3.73, HBA 5, HBD 2, PSA 82.5, QED 0.49
Compound (SMILES): CC(CC(=O)N[C@@H]1C(=O)NC[C@H]1O)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: BUKWJIDXEIHXMO-ROQVJHNJSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.41, ALogP 2.72, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): O=c1c(Nc2ccccc2Cl)c(Nc2ccc3c(c2O)S(=O)(=O)CCC3)c1=O
InChIKey: WBBHJDMIJDOJKY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 418.86, ALogP 2.85, HBA 7, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): Cn1c(NCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: OSEIKBVJPXJTSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.61, ALogP 4.96, HBA 7, HBD 2, PSA 84.73, QED 0.34
Compound (SMILES): O=C(C(CN1CC(O)C1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: XZOHUAJHWOJHQW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.6, ALogP 1.06, HBA 7, HBD 1, PSA 99.62, QED 0.58
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C#N)CC2)CN3)c1F
InChIKey: NCKYJOBKGVNBOW-YHBQERECSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.94, ALogP 4.59, HBA 5, HBD 2, PSA 95.04, QED 0.66
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N3CCC[C@@H](N)C3)nc12
InChIKey: HHGLJCCPVZFSLY-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 451.53, ALogP 1.75, HBA 9, HBD 2, PSA 110.25, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(N)CC3)n2)cn1
InChIKey: ZLHRBBMIUWSRQK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 442.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 381.36, ALogP 1.66, HBA 7, HBD 3, PSA 123.05, QED 0.74
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(-c4ccccc4)c(=O)c23)C1
InChIKey: JTRUSNKTGWLNLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 539.08, ALogP 5.04, HBA 7, HBD 1, PSA 84.3, QED 0.28
Compound (SMILES): CCCCCCCCSc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: BUPKKYJLEQAZDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.56, ALogP 6.4, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): COC1CC1NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FARYPLYEHUDMPR-HYJVTKEYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.43, ALogP 4.65, HBA 2, HBD 2, PSA 54.12, QED 0.64
Compound (SMILES): O[C@H]1COC[C@H]1N1CC[C@@H](c2cc3nc(Nc4cnn([C@@H]5CC5(F)F)c4Cl)ncc3cc2Cl)[C@H](F)C1
InChIKey: JCYBYWFFRFKLHB-FYTJDIJESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 543.38, ALogP 4.34, HBA 8, HBD 2, PSA 88.33, QED 0.5
Compound (SMILES): C[C@@H](Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)C(=O)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: VYINBTJUTHARFV-PPJBHMPFSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.41, ALogP 2.41, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): COC1CCN(c2ccc(CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)CC1
InChIKey: IMVMTNVPVNYNDP-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.67, ALogP 3.44, HBA 6, HBD 1, PSA 82.19, QED 0.58
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3ccsc3c2=O)C2(CCCC2)C1
InChIKey: SXGBMMHURFIKOU-ICCFGIFFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.67, ALogP 4.59, HBA 6, HBD 1, PSA 75.43, QED 0.69
Compound (SMILES): COc1cc(-c2nc(SCc3ccc4ccccc4c3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIKey: NLAXDJPKEZXJJM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 614.76, ALogP 5.19, HBA 13, HBD 0, PSA 124.1, QED 0.1
Compound (SMILES): Nc1nc(NCc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: VHKFWRYNVLFWIK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 366.34, ALogP 1.09, HBA 10, HBD 4, PSA 156.49, QED 0.3
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1ccccn1
InChIKey: JXIUOVYAORJYHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.52, ALogP 3.18, HBA 4, HBD 0, PSA 39.68, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: AYUHQCVJVHIHCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 571.77, ALogP 6.06, HBA 5, HBD 1, PSA 66.37, QED 0.28
Compound (SMILES): CCCC(COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(C(F)(F)F)c1
InChIKey: ZDQMKFRLFDWUNG-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.36, ALogP 4.74, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c(OC)c1
InChIKey: PNBCTUMVJAWYEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.36, ALogP 3.28, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): CC1CN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CCN1C
InChIKey: VJZXIVPMTQLKHV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 546.65, ALogP 3.06, HBA 9, HBD 1, PSA 115.9, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: QKXAURUQGMTHDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.26, ALogP 3.6, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(NCCC4CC4)cc3c2F)S(=O)(=O)N1
InChIKey: VILXHPHHLYDHSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.41, ALogP 2.08, HBA 5, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCCN)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: SQHWGOXQEIBKOU-RGRVRPFLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 599.05, ALogP 3.71, HBA 6, HBD 4, PSA 139.62, QED 0.24
Compound (SMILES): CS/C(N)=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KDIFEBVPOYDGEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.08, ALogP 4.15, HBA 4, HBD 1, PSA 103.72, QED 0.45
Compound (SMILES): Nc1ccc2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: CULISYIPQNNVJF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 383.42, ALogP 3.11, HBA 8, HBD 2, PSA 117.76, QED 0.49
Compound (SMILES): CN(C)CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: JJCRJHWXPJEYGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 507.58, ALogP 4.23, HBA 5, HBD 1, PSA 71.41, QED 0.47
Compound (SMILES): CCOc1cc2c(NCCc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ncnc2cc1F
InChIKey: QDRPJYJFQRQZDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 479.94, ALogP 6.12, HBA 5, HBD 3, PSA 88.17, QED 0.28
Compound (SMILES): CC(C)[C@H](Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)c1cccnc1
InChIKey: YFUANCCZVALMHE-VWLOTQADSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.52, ALogP 5.99, HBA 5, HBD 1, PSA 55.63, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1Cc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: FEFYFAPRFKYRDB-ZXYZSCNASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 701.83, ALogP 0.49, HBA 9, HBD 5, PSA 210.51, QED 0.23
Compound (SMILES): C=CCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: DFHYWAJTYSFDPZ-SOFGYWHQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 300.19, ALogP 4.19, HBA 2, HBD 1, PSA 40.54, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2ncc(-c3ccccc3)o2)N1
InChIKey: VSPVWVPHMKCNFT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 542.98, ALogP 5.42, HBA 8, HBD 4, PSA 141.74, QED 0.25
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PVULNZOSBJJNKR-WYXMULISSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.53, ALogP 3.13, HBA 10, HBD 3, PSA 129.57, QED 0.37
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCN3C)c3ccccc3)s2)cc1OC
InChIKey: NOLWRKJHIOZSLE-HXVHZXKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without test compounds, or a saturating concentration of Atropine (5 μM) for the determination of non-specific binding. The assay is carried out in 96-well polypropylene plates in a volume of 250 μl. The assay buffer used is 50 mM Tris-HCl, 154 mM NaCl (pH 7.4). The final assay concentration of DMSO is 0.5% (v/v). The plates are sealed and incubated for 2 h at room temperature on an orbital shaker (slow speed). Membranes are harvested onto 96-well unifilter GF/C filter plates pre-treated with 0.5% polyethyleneimine (v/v), using a filter manifold, washed four times with 200 μl of assay buffer. The plates are dried before addition of 50 μl of microscint-0, sealed then read in a Trilux Microbeta scintillation counter. IC50 values are determined from competition curves using a non-linear curve fitting program. Ki values are calculated from IC50 values by the Cheng and Prusoff equation.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): Cc1cnc(Nc2cccc(C(=O)N3CCCC3)c2)nc1N[C@H]1[C@@H](C(N)=O)[C@@H]2C=C[C@H]1C2
InChIKey: IWIYCPMVAVQALP-GIYDNNGJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.53, ALogP 2.85, HBA 6, HBD 3, PSA 113.24, QED 0.61
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: WRHYSJSCSMATNJ-PRRYLYCMSA-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/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 547.61, ALogP 4.06, HBA 7, HBD 3, PSA 142.24, QED 0.24
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)C(c3ccccc3)C2)c(=O)c1=O
InChIKey: FGLOFMPATPGING-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.99, ALogP 5.08, HBA 5, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): CC(C)CN1CCCN(c2nc(=O)c3cc(S(C)(=O)=O)cc([N+](=O)[O-])c3s2)CC1
InChIKey: ZJLOOGGIEKCYSL-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 440.55, ALogP 2.14, HBA 9, HBD 0, PSA 113.72, QED 0.51
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cc(F)c3c(c1)OCCO3)C2
InChIKey: FJRUFASQCDEYDI-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.38, QED 0.69
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5ccoc5c3)C4)cccc2o1
InChIKey: DWHBNMASKQDXMV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.51, ALogP 2.76, HBA 7, HBD 1, PSA 117.09, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LDSOALZDYNUHFL-HGDWIZLGSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 3483.23
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccco3)on2)cn1
InChIKey: LMTXUPFJHOIWKY-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484.36, ALogP 6.03, HBA 6, HBD 1, PSA 86.09, QED 0.35
Compound (SMILES): CCS(=O)(=O)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1
InChIKey: MZOGWBUUKHNQHD-AWEZNQCLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 134.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 433.51, ALogP 2.44, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): O=C1C[C@H](c2ncco2)CN1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C1CC1)C2
InChIKey: FPSKGPUBVVRXGL-SCLBCKFNSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication by particle gel assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.45, ALogP 3.64, HBA 6, HBD 1, PSA 96.5, QED 0.57