lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)c(F)c3)c2=O)c1
InChIKey: RRGARHLRSSYTCB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.9, ALogP 2.94, HBA 10, HBD 1, PSA 104.56, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)c1
InChIKey: BIKYNZUEZOEFPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6603 nM (pChEMBL 5.179999828338623)
Descriptors: MW 437.91, ALogP 4.45, HBA 4, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC
InChIKey: SNLDBSCWZMGMQE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.49, ALogP 5.2, HBA 8, HBD 2, PSA 135.89, QED 0.26
Compound (SMILES): CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S(=O)(=O)C1(C)C
InChIKey: GSDFSHRXKUPDSP-IJEWVQPXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.45, ALogP -0.14, HBA 7, HBD 1, PSA 119.08, QED 0.51
Compound (SMILES): NC(=O)c1c(N)n(-c2c(Cl)ccc(O)c2Cl)c2nc3ccccc3nc12
InChIKey: RHLCWIADKMKGBA-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.21, ALogP 3.27, HBA 6, HBD 3, PSA 120.05, QED 0.49
Compound (SMILES): CC1(O)CN(Cc2ccc(Cl)cc2)[C@@]2(CCN(C3CCCCC3)C2=O)C1
InChIKey: QEIQKKDDRJNTDS-LBAQZLPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 376.93, ALogP 3.6, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CNC(=O)c1cnc(Nc2ccnc(N3CC[C@@H](O)[C@@H](F)C3)n2)cc1NC(C)C
InChIKey: GSSUNCVMLHLMAZ-DZGCQCFKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 403.46, ALogP 1.7, HBA 8, HBD 4, PSA 115.3, QED 0.58
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccccc1Cl
InChIKey: KIGZOWCNUXAZAT-SSZFMOIBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.85, ALogP 5.62, HBA 4, HBD 2, PSA 82.35, QED 0.37
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1-c1ccccc1
InChIKey: SDAWPVIWTVUTCC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 263.3, ALogP 3.1, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1ccc(CCNC2=NC(I)=NC3=NC=CC32)cc1O
InChIKey: JJNUQRJLCGQOND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 410.22, ALogP 2.28, HBA 6, HBD 2, PSA 78.57, QED 0.59
Compound (SMILES): CCCOc1ccccc1-c1cccc2cc(C(=O)NC3CN4CCC3CC4)oc12
InChIKey: RCTCLAYBQAOZJL-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cells using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition measured after 20 hrs by UDP-Glo glucosylceramide synthase based luminometer analysis
Measurement: EC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 404.51, ALogP 4.71, HBA 4, HBD 1, PSA 54.71, QED 0.65
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)O)cc2)cc(C)c1Cl
InChIKey: VSHOUNMVUKATSK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 441.31, ALogP 6.5, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
InChIKey: OLFFNBYRJZHMRQ-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 581.51, ALogP 5.93, HBA 10, HBD 3, PSA 109.35, QED 0.23
Compound (SMILES): N#Cc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RJOWJTOQJWFHJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.4, ALogP 1.54, HBA 4, HBD 2, PSA 95.98, QED 0.79
Compound (SMILES): Cc1cccc(C)c1Cn1cc(CCC(=O)Nc2ccc(N3CCC(Nc4nnc(NC(=O)Cc5ccccn5)s4)CC3)nn2)nn1
InChIKey: FYRAGZOTLCIGJD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 67.85 nM (pChEMBL 7.170000076293945)
Descriptors: MW 652.79, ALogP 3.81, HBA 13, HBD 3, PSA 168.63, QED 0.18
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HYUPHTCREDOBCB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.47, ALogP 1.18, HBA 3, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): N[C@H]1C[C@@H]1c1c(F)cc(Br)cc1OCc1ccccc1
InChIKey: IRCWZYUCTJPWDL-JSGCOSHPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.2, ALogP 3.98, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(F)cc1)C2)c1ccc(F)cc1
InChIKey: YUWCEAQXZGTROM-SGUYPJSFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 355.43, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LMNAYVPFDPTUMC-VTGDPKQBSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1031.23
Compound (SMILES): O=C(O)c1ccc(/C=C\c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: WYDKQIDQSWKBHJ-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.82, ALogP 6.88, HBA 3, HBD 2, PSA 79.12, QED 0.34
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: OXAFSYXDNOTPHO-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 804.99, ALogP 7.37, HBA 8, HBD 4, PSA 172.48, QED 0.07
Compound (SMILES): O=C(Cn1cnc2cccnc21)N1CCN(c2ncccc2-c2nc3ccccc3[nH]2)CC1
InChIKey: WJJPIDLVBKROHU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.5, ALogP 2.72, HBA 7, HBD 1, PSA 95.83, QED 0.46
Compound (SMILES): COc1ccc(-c2c/c(=N\C(=O)Oc3ccccc3)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: MRDRHVSMQJNNPQ-GXIAHGADSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 15 mins by indophenol reagent based microplate reader assay
Measurement: IC50 = 15640 nM (pChEMBL 4.809999942779541)
Descriptors: MW 727.67, ALogP 0.65, HBA 16, HBD 8, PSA 259.79, QED 0.12
Compound (SMILES): CCS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1OCC(F)(F)F
InChIKey: BEPVQYWTFFVRFY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.38, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): COc1ncc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)cc1Cl
InChIKey: FGHIDRDWPQHCCM-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.29, ALogP 3.67, HBA 8, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: YWGAKIGNXGAAQR-PKSDNKBDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human NT-647-labeled C-terminal domain STING R232 mutant (149 to 379residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 10 mins by MTS assay
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 570.47, ALogP -0.06, HBA 6, HBD 5, PSA 156.94, QED 0.32
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4ccc(F)cc4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: ZNZADJMEJGXZJX-CDOHHPMZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 467.5, ALogP 4.92, HBA 5, HBD 2, PSA 92.26, QED 0.45
Compound (SMILES): N#CC1=C(N)Cc2nc(-c3ccco3)nn2C1=O
InChIKey: SOPLDXFLVKZHMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1A receptor measured by radioligand-based affinity assay
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 241.21, ALogP 0.47, HBA 7, HBD 1, PSA 110.73, QED 0.78
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1cc(C)ccc1NS(=O)(=O)CC
InChIKey: FABCQSODICDAKQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.44, ALogP 3.55, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1ccccc1C(F)(F)F
InChIKey: IPCOKSTXMZWWQE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 334.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 370.33, ALogP 3.86, HBA 4, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): COc1ccc(Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nn1
InChIKey: ACWRURAYMKLZIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 1 hr in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.81, ALogP 5.55, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): CN(C(=O)/C=C/c1ccc(Cl)cc1)c1cccc(OCCCF)c1
InChIKey: VSJBSPWYPAEZAI-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human HEK293 cells assessed as inhibition of capsaicin-induced influx by measuring intracellular calcium accumulation by fura-2 dye based fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.82, ALogP 4.75, HBA 2, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): FC(F)(F)c1ccccc1Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: MDEPQSUEZICJOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.47, ALogP 6.1, HBA 4, HBD 2, PSA 56.84, QED 0.4
Compound (SMILES): CC(C(=O)NC1=CC(C2CC2)=CC1)c1ccc(N2CCCC2=O)cc1
InChIKey: BLDHGAPCVONUSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 336.44, ALogP 3.66, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccccc4)s3)cccc2s1
InChIKey: CRLFBJGERQILPV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 392.51, ALogP 4.66, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): OCC1Cc2c(-c3ccc(F)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: WWUISZRKVFYSNP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476.35, ALogP 6.32, HBA 3, HBD 2, PSA 53.35, QED 0.36
Compound (SMILES): CC(=O)OCC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIKey: IGKXBIQGAKBERA-VFXINDROSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Agonist activity at human TRPC5 stably expressed in T-REx-293 cells assessed as increase in calcium flux by Fura-2AM dye based fluorescence plate reader assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 484.59, ALogP 4.34, HBA 7, HBD 0, PSA 88.13, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(CC)c3c(Cl)cncc3Cl)cc12
InChIKey: QIIJEKCKPNCOAC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 482.37, ALogP 6.66, HBA 5, HBD 3, PSA 91.93, QED 0.24
Compound (SMILES): CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1C
InChIKey: MUNNYYPAUIOQLL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 483.58, ALogP 2.9, HBA 7, HBD 3, PSA 144.14, QED 0.38
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: WJNZZTDLRUZPHL-KVHOABDXSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.57, ALogP 3.59, HBA 8, HBD 1, PSA 108.36, QED 0.27
Compound (SMILES): NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: GHVPEVBTYVRTHA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.42, ALogP 1.27, HBA 6, HBD 2, PSA 113.87, QED 0.8
Compound (SMILES): COc1cccc(Cn2ccc3c(N4CCC(O)CC4)nc4ccccc4c32)c1
InChIKey: NNMTWAQBOIRBAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.48, ALogP 4.21, HBA 5, HBD 1, PSA 50.52, QED 0.57
Compound (SMILES): COC(=O)CCCCCNC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2)CC1
InChIKey: YUPNTJNJAGAFKP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.5143 nM (pChEMBL 9.289999961853027)
Descriptors: MW 657.24, ALogP 5.87, HBA 10, HBD 3, PSA 142.62, QED 0.14
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccccc2)CC1
InChIKey: BPENEDJSHAUQGD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.52, ALogP 4.73, HBA 4, HBD 0, PSA 41.37, QED 0.42
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: MRSSUKLTTSNFBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.24, ALogP 3.3, HBA 4, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCOC1=O
InChIKey: UJSBKCNOCGMNGG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 401.88, ALogP 3.81, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): Nc1nc(NCCc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: ZOAXAKJUBSMZJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.35, ALogP 4.55, HBA 6, HBD 4, PSA 104.54, QED 0.32
Compound (SMILES): Cc1c(CNCCCCCCNC(=O)/C=C/c2cccnc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: ZXYSENMASXSYBH-NTCAYCPXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 553.7, ALogP 6.12, HBA 6, HBD 2, PSA 101.3, QED 0.17
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)C[C@@H]2CCCC[C@@H]21
InChIKey: RWTDMTXJGBVTSM-JHVJFLLYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.98, ALogP 4.19, HBA 9, HBD 1, PSA 126.61, QED 0.45
Compound (SMILES): CCC(C)/C=C(\C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(O)(CC(C)=O)C(OC)=C3
InChIKey: AEUOEFHLXREGMT-VGOFMYFVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive proteasome subunit beta type-5 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 412.48, ALogP 4.15, HBA 6, HBD 2, PSA 93.06, QED 0.73
Compound (SMILES): N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cs1
InChIKey: USWCHVCZOGGQQA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human G6PD
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.34, ALogP 3.06, HBA 6, HBD 1, PSA 78.67, QED 0.86
Compound (SMILES): CCC1C(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5F)CC4)c(C)cc3cn2)C1c1cnn(C)c1
InChIKey: UXPMWFVVJZPJBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET based LanthaScreen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 520.65, ALogP 3.9, HBA 7, HBD 1, PSA 75.52, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: BCTFYSPPQVQDML-OWHZGTRUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 535.04, ALogP 6.58, HBA 7, HBD 0, PSA 82.62, QED 0.26
Compound (SMILES): CN1CCN(CCOc2ccc(C3NC(=O)N(C)C4=C3C(=O)c3ccccc34)cc2)CC1
InChIKey: LDWVEMASATVTSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.52, ALogP 2.62, HBA 5, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): Cl.Oc1cccc(C2NCCc3c2[nH]c2ccc(F)cc32)c1
InChIKey: ACGUNJJWFUZPRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): COC(=O)[C@@]1(N)C[C@H](CCB(O)O)CC[C@H]1CNC(=O)[C@@H](N)C(C)C
InChIKey: AEULXKZMPQKVGX-WFGGJUAMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 357.26
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C(=O)Nc3ccc(C)cc3)CC2)s1
InChIKey: CTRBNPCWVIJVQA-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.49, ALogP 3.26, HBA 5, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(F)c2ncc(I)cc12
InChIKey: UACCCHYEXHOPHW-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His6-tagged TET2 (unknown origin) expressed in Escherichia coli assessed as reduction in hmC and fC levels preincubated for 30 mins followed by Fe(II) addition and measured after 1 hrs using 5'-CACmCGGTG-3' palindromic oligonucleotide as substrate by MALDI-TOF MS analysis
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 428.23, ALogP 3.78, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): O=C(c1ccc2cc[nH]c2c1)N1CCC2(CC1)CCN(Cc1cc(F)ccc1F)C2=O
InChIKey: BWYIETLOZOCUQV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.46, ALogP 4.1, HBA 2, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KYBBVHHKTCVARC-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 23.04 nM (pChEMBL 7.639999866485596)
Descriptors: MW 564.63, ALogP 4.46, HBA 5, HBD 3, PSA 106.94, QED 0.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NCCN6CCOCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BSYIHZUWQRIXAR-DWKDZXJCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.9, ALogP 7.16, HBA 5, HBD 2, PSA 88.1, QED 0.31
Compound (SMILES): COc1cccc2c(CNCC3(N4CCCC4)COC3)c[nH]c12
InChIKey: JLQSLRLIGYGZSB-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.42, ALogP 2.13, HBA 4, HBD 2, PSA 49.52, QED 0.86
Compound (SMILES): COc1cc(OCc2cccc(N3CCOCC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UCYRQNQKYYNJIL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 493.55, ALogP 4.03, HBA 11, HBD 0, PSA 96.38, QED 0.33
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccsc5)C4)cc3)n2)cc1
InChIKey: IZZGDKCXFBXYCN-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.54, ALogP 4.76, HBA 6, HBD 1, PSA 88.33, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: UZNMVHYVBNOYGI-SOZISNCCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 618.71, ALogP 0.31, HBA 10, HBD 5, PSA 217.74, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)NCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MWJKBBOYFZGPHZ-FPJYWINZSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 637.71
Compound (SMILES): CCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: LEGAFTGQEYRMNA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.51, ALogP 3.88, HBA 6, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1-n1[se]c2ccccc2c1=O
InChIKey: WAADVORYRRJSIG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Ac-LRGG-ACC as substrate preincubated for 10 mins by spectrofluorometry
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 322.65
Compound (SMILES): COC(=O)Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: IFSZWJIHGLWZIH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 795.7, ALogP 7.03, HBA 12, HBD 0, PSA 137.94, QED 0.1
Compound (SMILES): CCN(CC)CC.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccco3)o2)ccc1O
InChIKey: DWLBYTCTLVBDCO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 403.43, ALogP 5.15, HBA 5, HBD 2, PSA 87.05, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nn1C
InChIKey: QTKKIUMPXCVBTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 543.6, ALogP 3.86, HBA 10, HBD 2, PSA 119.86, QED 0.35
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccncc1
InChIKey: UIUJBRSRDOAHQK-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.81, ALogP 4.41, HBA 4, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCC(=O)NO)c(Cl)cc1Cl
InChIKey: DWUDHPNWSNKHLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.39, ALogP 4.11, HBA 5, HBD 3, PSA 90.9, QED 0.17
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: ALHWFXUZICSNIA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 306.32, ALogP 3.51, HBA 4, HBD 0, PSA 64.35, QED 0.7
Compound (SMILES): CCCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJXMKSKEFRCAQQ-WQNJHDECSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 3387.03
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl
InChIKey: UBOIYRRBODYKCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.05, ALogP 5.64, HBA 6, HBD 4, PSA 115.04, QED 0.26
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2[nH]ccc2c1
InChIKey: HJWUQKJXJXAEMF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of C-terminal domain of human sEH-H assessed as reduction in fluorescent naphthalene aldehyde formation using PHOME as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every minute for 45 mins by fluorescence based analysis
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 437.44, ALogP 4.02, HBA 3, HBD 3, PSA 91.06, QED 0.54
Compound (SMILES): Cn1cc2cc(-n3cc4ccc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: COSWZPBKBSZPKZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.88, ALogP 5.57, HBA 6, HBD 1, PSA 64.74, QED 0.36
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)s1
InChIKey: OTANRCRTDODBTO-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.55, ALogP 4.08, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): COc1cc(C2CC(c3ccc(N)cc3)=NN2C(N)=S)cc(OC)c1OC
InChIKey: RYMAKNDVYGWPAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 386.48, ALogP 2.69, HBA 6, HBD 2, PSA 95.33, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(CN)cc1
InChIKey: OHGVYZIHLIULCP-HPUNYJORSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 750.95, ALogP -0.99, HBA 8, HBD 14, PSA 328.12, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccccc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: XKJLIHVFKBEDJP-LJVFUBDHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 483.53, ALogP -0.15, HBA 11, HBD 5, PSA 185.87, QED 0.26
Compound (SMILES): COC(=O)Nc1cc(-c2cc(Cl)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: JYLJLYWRGYOUPG-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): C[C@@H]1CN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)C[C@H](C)N1
InChIKey: DXUKWLNNJPWNTB-HDICACEKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.53, ALogP 4.39, HBA 5, HBD 2, PSA 66.07, QED 0.51
Compound (SMILES): C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O
InChIKey: HEPYYVMIJBDNIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.38, ALogP 4.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): C=C(CCCCCNc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)NO
InChIKey: YXZZYZIMFKWDBI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 673.86, ALogP 5.81, HBA 9, HBD 5, PSA 151.92, QED 0.11
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cc(Cl)c(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)cn4)ncc3F)cc2n1C(C)C
InChIKey: GVTPJDCVHRXXRR-FZEVHQGJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): O=Cc1ccnc(-c2cccc3c2CC(CO)c2c(-c4ccc(Br)cc4)ccc(O)c2-3)c1
InChIKey: CYRDCAMECXSHES-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 486.37, ALogP 6, HBA 4, HBD 2, PSA 70.42, QED 0.35
Compound (SMILES): O=C1CC(c2ccc(C(F)(F)F)cc2)=NN1c1ccccn1
InChIKey: HYMVCDGPPOAVAW-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 305.26, ALogP 3.24, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): CCC#CCOc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1
InChIKey: UBJZHEYYTQHDEG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 375.4, ALogP 4.59, HBA 5, HBD 0, PSA 53.08, QED 0.48
Compound (SMILES): CN1CCC(c2ccc(-c3cc(F)c4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: YOJWAUDUBWDXJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 553.66, ALogP 5.7, HBA 7, HBD 1, PSA 80.12, QED 0.29
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)N6CCCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SWSYSKDQWQIXIA-KTQFYHDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 567.86, ALogP 8.72, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): O=C(N1CCC(c2ccncc2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: YSQSWUBIMQRVHG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.83, ALogP 3.78, HBA 2, HBD 0, PSA 33.2, QED 0.86
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1
InChIKey: CVIOEZHAWIHZMK-NSOVKSMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 688.85, ALogP 2.85, HBA 6, HBD 7, PSA 181.52, QED 0.08
Compound (SMILES): Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1
InChIKey: DSKYHEJWWIBREA-BETUJISGSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 by kinase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.42, ALogP 3.57, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): CNc1ncnc2c(C)[nH]nc12
InChIKey: SUUWWTXOJILAMU-UHFFFAOYSA-N
Target: YTH domain-containing family protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5A9
Assay: Binding affinity to GST-tagged YTHDF2 m6A-reader domain (unknown origin) using RRACH-containing methylated oligoRNA incubated for 3 hrs by HTRF assay
Measurement: IC50 = 410000 nM (pChEMBL 3.390000104904175)
Descriptors: MW 163.18, ALogP 0.7, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): CCCc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: SQIWTCCTICJGQD-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 530.58, ALogP 4.05, HBA 9, HBD 0, PSA 92.93, QED 0.37
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: GOMYQMSOGFDKOC-QNEUBCLTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG cardiac ion channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.46, ALogP 0.58, HBA 10, HBD 3, PSA 154.02, QED 0.44