lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: QQBRHGKNYGVUET-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 609.86, ALogP 10.15, HBA 5, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): Cc1cc(-c2nc(C#N)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: BTZJKGSRTVAHFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.35, ALogP 2.48, HBA 5, HBD 0, PSA 63.61, QED 0.75
Compound (SMILES): C=C(C)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
InChIKey: UBWQUDPTHTZTJA-SFHVURJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Positive allosteric modulation of GCase in human Fibroblast cells using GBA1-FQ2 as substrate preincubated for 24 hrs followed by substrate addition and measured after 3 hrs by Hoechst 33342 staining based imaging analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.43, ALogP 3.32, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#C[C@@](C)(O)c5nccs5)cc43)n2)cc(OC)c1
InChIKey: MMCBOQZHLAUWCX-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.59, ALogP 3.69, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CCCN2
InChIKey: PFBFUNWWEQQNQB-XQRVVYSFSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.47, ALogP 3.08, HBA 7, HBD 4, PSA 114.19, QED 0.47
Compound (SMILES): CCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: LTBDTZANZNKSAI-OAQYLSRUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 563.94, ALogP 6.38, HBA 3, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: FJRVWKKFCXCMIW-DQNYIQSGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1690.99
Compound (SMILES): COc1cc([C@H]2CCCNC2)c(OC)cc1Br
InChIKey: ULJHXMHMDJQESG-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.2, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Br)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LVTAGKCYZDYJEY-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 642.58, ALogP 1.76, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): Cc1c(CN2CCC(NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)CC2)cccc1-c1ccccc1
InChIKey: UDDAWNHREWHKRL-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of candida albicans CYP51 14alpha demethylase activity incubated for 30 mins by HPLC analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 516.09, ALogP 5.05, HBA 6, HBD 2, PSA 66.21, QED 0.33
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)C(c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIKey: QFHHSQNNGXFEMZ-MDHWUODPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human HCC1171 cells
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 555.72, ALogP 4.55, HBA 7, HBD 1, PSA 82.03, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: OTEYSQVKIKPKFX-ZTNVRCSWSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1778.07
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C(N)=O)nn1
InChIKey: YDQCNPGWFYTEAH-CJTFWIGWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 561.64, ALogP 0.81, HBA 8, HBD 4, PSA 186.53, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1cccc(C(F)(F)F)c1
InChIKey: NGIZAGYFMFTMEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 73670 nM (pChEMBL 4.130000114440918)
Descriptors: MW 435.45, ALogP 5.67, HBA 2, HBD 3, PSA 56.92, QED 0.39
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CCCNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: SVOOHNFGZOXACR-ACNCGDMISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 355.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 557.66, ALogP 4.57, HBA 8, HBD 3, PSA 138.44, QED 0.22
Compound (SMILES): CNCCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: DXFIYDKEQHUSTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.48, ALogP 5.3, HBA 3, HBD 3, PSA 61.43, QED 0.35
Compound (SMILES): COC(Cc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12)OC
InChIKey: DOGQFSIYZSBGIT-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 579.1, ALogP 3.88, HBA 6, HBD 5, PSA 141.22, QED 0.05
Compound (SMILES): CCOP(=O)(CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)OCC
InChIKey: JSBDBKWVBGKBPM-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates.
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.32, ALogP 4.33, HBA 5, HBD 3, PSA 105.76, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)C
InChIKey: CWKDDAOPKIZYJK-JLLPCOHGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 494.59, ALogP 0.99, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
InChIKey: GUSSBWVQQRBHQV-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 532.67, ALogP 5.11, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OCCCCN2
InChIKey: MTMTZXWAMWDDLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.43, ALogP 2.53, HBA 7, HBD 4, PSA 114.19, QED 0.61
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(CN2CCCC2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: NXPJUFDUWTXEQC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 5684 nM (pChEMBL 5.25)
Descriptors: MW 874.08, ALogP 8.93, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCOCC1
InChIKey: LILPPPVMWKQCAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 480.52, ALogP 1.66, HBA 8, HBD 1, PSA 128.31, QED 0.64
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ULLWFQAIKLJZRX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.43, ALogP 3.16, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BQHNOSUNTGCFNQ-KJJMTIBFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.64, ALogP 1.91, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: FXQFTPSVUXYSCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 580.87, ALogP 8.95, HBA 5, HBD 4, PSA 91.65, QED 0.07
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cn1
InChIKey: KDZMIZXYYSSKGP-XHNVNVPESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 419.37 nM (pChEMBL 6.380000114440918)
Descriptors: MW 557.59, ALogP 4.81, HBA 9, HBD 2, PSA 131.46, QED 0.28
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: NGXVQQDDOXHWSX-CUVVAGTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 65.05 nM (pChEMBL 7.190000057220459)
Descriptors: MW 556.6, ALogP 5.41, HBA 8, HBD 2, PSA 118.57, QED 0.27
Compound (SMILES): CC(C)C(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)O
InChIKey: CKBRLPQGCRDCRR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.4, ALogP 4.91, HBA 3, HBD 1, PSA 63.33, QED 0.7
Compound (SMILES): CCCC(CCC)c1nc2c(NC3CCCC3)nc3ccccc3c2[nH]1
InChIKey: OREMRVKLJLITJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 350.51, ALogP 6.15, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(-c3cnccc3C)cc2)c1
InChIKey: COEFGJCCEZMZQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 556.67, ALogP 6.24, HBA 7, HBD 2, PSA 110.28, QED 0.23
Compound (SMILES): COc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc(OC)c1
InChIKey: VEFZSQDWYLJDHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 407.25, ALogP 5.23, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCC2(Cc3ccc(Cl)c(Cl)c3)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: KDTCBCIATCUMDH-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 531.53, ALogP 4.1, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1nnc(C2CC2)n1
InChIKey: LNASMLOVUYYHOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Enzyme Activity: Primary reaction buffer solution: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOTreatment of the Compound:The tested compounds were formulated into a 10 mM stock solution in DMSO, diluted in 3-fold gradient for a total of 10 concentrations, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal reaction concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final reaction concentration of the substrate: 20 μMExperimental Procedures:1. The substrate was dissolved in a freshly prepared primary reaction buffer solution,2. The desired coenzyme factor was added to the above substrate solution,3. The kinase was added to the substrate solution and mix gently,4. The solution tested compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. The reaction was initiated by adding 33P-ATP (specific activity 10 μCi/μL) to the reaction solution.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants were placed onto the P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash away unbound phosphate, and then dried.9. The radioactivity remaining on the filter paper was determined,10. The data for the kinase activity was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.49, ALogP 3.23, HBA 9, HBD 1, PSA 116.3, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccccc2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BNVZXEAQYBHRQI-FALFDAOVSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.68, ALogP 0.39, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: LACSFGSGDDGEJW-ZCSXUZBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1000.26
Compound (SMILES): CC1(c2ccc(F)cc2)CC(c2ccc(F)cc2)=C(C#N)/C(=C(/C#N)c2nnn[nH]2)N1
InChIKey: HKWCMBRMDOHQAQ-FMQUCBEESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 415.41, ALogP 3.6, HBA 6, HBD 2, PSA 114.07, QED 0.63
Compound (SMILES): COc1cccc(Nc2nc(CNCCO)cc(OC)n2)c1
InChIKey: QAOQGYPYDAPNHH-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 22910 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.35, ALogP 1.32, HBA 7, HBD 3, PSA 88.53, QED 0.63
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WBIGRZFMPUSILZ-XLOOZMJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): Cl.NCC(=O)Nc1ccc(CCn2nnc(-c3ccccc3)n2)cc1
InChIKey: JHZFFBXJKXCIPF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 1.48, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): COc1ccc(CCc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: KAPMKULMYGROOA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.45, ALogP 3.03, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)C1CCCC1)C(=O)NCC(=O)N[C@H]1CCC(=O)OB1O
InChIKey: STRTUPPONHESFX-UNCIXQMVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s proteasome beta5 subunit mediated chymotrypsin-like activity using LLVY-R110 as substrate measured every three mins for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 605.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)nn2)c(NS(=O)(=O)c2cccs2)c1
InChIKey: SCILIZWWPZTEIN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.89, ALogP 3.25, HBA 7, HBD 2, PSA 110.28, QED 0.63
Compound (SMILES): CCOP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: HYNDZTDKDAYWIW-ZPZSTKJISA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 565.92, ALogP 5.92, HBA 4, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN(CCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1)Cc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: ZRTUJKFIUKBEOS-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 911.03, ALogP 7.87, HBA 12, HBD 3, PSA 186.54, QED 0.07
Compound (SMILES): CCc1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: HUJKFAUBPGKIER-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 800.94, ALogP 8.79, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@H]32)N1
InChIKey: MXIJXDUPULMKIE-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)c3c(C)c(C)cc(C)c3C)o2)cc1
InChIKey: VCUNBKGRIBFTRL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.59, ALogP 4.71, HBA 7, HBD 1, PSA 102.16, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](N(C(C)=O)C2=NN(C(C)=O)C(c3cc(=O)oc4cc(OCCC(C)C)ccc34)S2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: JPSJPPZPXIVVJV-SBGCJBKISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 747.78, ALogP 3.01, HBA 16, HBD 0, PSA 206.85, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2ccc(-c3ccc(Cl)cc3)cc2)[C@@H](O)[C@H]1O
InChIKey: MOBXZFNRPCKUOV-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin) assessed as reduction in HSPA8 methylation
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 555.1, ALogP 3.65, HBA 10, HBD 4, PSA 131.34, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(-c3ccccc3F)c(F)c2F)C1=O
InChIKey: FCZGHBKZOFFZNP-GOSISDBHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 477.85, ALogP 5.49, HBA 2, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: UHXXXBIVMBQERN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 534.54, ALogP 5.29, HBA 7, HBD 2, PSA 110.28, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
InChIKey: IKWXNXBFSIAXJW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 711.76, ALogP 4.2, HBA 11, HBD 1, PSA 144.13, QED 0.23
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: MYXXYPHYSQUZLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.61, ALogP 6.63, HBA 4, HBD 3, PSA 79.62, QED 0.2
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: ZBWHBKUMYLPCMF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 416.53, ALogP 4.38, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): COc1cc(Cl)cc(OC)c1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIKey: PCVOCQKAGPDSDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.7, ALogP 5.88, HBA 5, HBD 1, PSA 73.59, QED 0.54
Compound (SMILES): CCOc1cc([C@H]2Oc3c(OCC)cc(CCCO)cc3[C@@H]2CO)ccc1OC
InChIKey: NWARZTAQZRDFKR-PGRDOPGGSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length human PDE1A expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.49, ALogP 3.63, HBA 6, HBD 2, PSA 77.38, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3CCC2C3)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: WSRUWENWNKKILM-OALQSSEWSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 600.74, ALogP 0.63, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): CC(=O)N[C@H]1C/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: CMECINVDWRULPU-QJLKIGBLSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 718.88, ALogP 2.33, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2Br)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: LBETUWACBRAPSX-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 898.88, ALogP 8.57, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-CYZBAFPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2n1Cc1ccccc1
InChIKey: KEFIQUWUOCPCAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.51, ALogP 8.66, HBA 4, HBD 1, PSA 42.74, QED 0.18
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: QODUOXJBXDHDHN-QFWOEDSFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 56.97 nM (pChEMBL 7.239999771118164)
Descriptors: MW 619.73, ALogP 6.75, HBA 9, HBD 2, PSA 122.98, QED 0.19
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCN(C)CC4)cc3OC)c12
InChIKey: NIEWIAGXHBTFMZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 452.61, ALogP 2.81, HBA 9, HBD 2, PSA 97.36, QED 0.48
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCN(C(C)=O)CC1
InChIKey: HNWKFWHSWVFVML-VIJSPRBVSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 577.68, ALogP 0.59, HBA 6, HBD 4, PSA 162.14, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1
InChIKey: KIMPOJXDFKFBTL-RIYZIHGNSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin) using 5-FAM-Pro-Leu-OH as substrate by fluorimetric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 258.28, ALogP 1.53, HBA 5, HBD 2, PSA 79.37, QED 0.64
Compound (SMILES): C[C@@H](COCCC(=O)N1CCC2(CCN(c3ncc(C(=O)NO)cn3)C2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: AEOLBQARHQIBTL-XLEXHMCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 554.53, ALogP 1.03, HBA 10, HBD 4, PSA 165.67, QED 0.2
Compound (SMILES): CCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: USBRNSYEATYGJM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 262.36, ALogP 0.69, HBA 4, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)COCCOCCOc2ccc(F)cc2CN1C#N
InChIKey: SJFWTBVJFZSLFA-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.5, ALogP 1.64, HBA 7, HBD 1, PSA 104.13, QED 0.67
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1
InChIKey: MOPCOJLFDMFKCS-NRFANRHFSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.61, ALogP 3.08, HBA 6, HBD 2, PSA 63.19, QED 0.48
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(N2CCCC2)c1
InChIKey: SMWGDDJMWABAEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2.264 nM (pChEMBL 8.640000343322754)
Descriptors: MW 403.45, ALogP 2.91, HBA 8, HBD 2, PSA 115.1, QED 0.53
Compound (SMILES): CCCCNNC(=O)c1ccc(N(C)C)cc1
InChIKey: GBPRHUHCZVADPX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 235.33, ALogP 1.79, HBA 3, HBD 2, PSA 44.37, QED 0.58
Compound (SMILES): Cc1ccc(CN2Cc3ccc(O)c(O)c3C2=O)cc1
InChIKey: OYNWJOURHRIIPN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 269.3, ALogP 2.56, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: SYGGAAYGUPPQLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.68, ALogP 5.02, HBA 4, HBD 3, PSA 86.46, QED 0.38
Compound (SMILES): CC[C@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIKey: OCQXTRMPQSQDAK-MHZLTWQESA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human BT-20 cells by BCECF-AM dye based assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 461.56, ALogP 5.06, HBA 6, HBD 1, PSA 76.82, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: RPSFKANBBKOJQG-ZKUUFLNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1030.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIKey: DJUQBXOPYHPCID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in HEK293 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.51, ALogP 4.54, HBA 7, HBD 1, PSA 90.52, QED 0.49
Compound (SMILES): CN1Cc2cc(COc3cccc(-c4n[nH]cc4-c4ccncc4)c3)ccc2C1=O
InChIKey: QMZVDKDLGHTKND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 7400 nM (pChEMBL 5.13100004196167)
Descriptors: MW 396.45, ALogP 4.3, HBA 4, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1
InChIKey: QIIAUGGAFMGWNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 402.5, ALogP 4.04, HBA 5, HBD 3, PSA 81.86, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc(C[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc1
InChIKey: IBGCCGGSXGDHJO-BQXRJHOYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 538.65, ALogP 1.39, HBA 6, HBD 4, PSA 151.06, QED 0.38