lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: NPMSWTFUUZVQMC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 744.43 nM (pChEMBL 6.130000114440918)
Descriptors: MW 637.74, ALogP 5.15, HBA 10, HBD 3, PSA 153.12, QED 0.16
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: RMWMLSVFODKNBS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 353.34, ALogP 4.16, HBA 4, HBD 1, PSA 39.72, QED 0.85
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCCCCCCCCCC(=O)NCCOCCOC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: FGPUYFCHGDWOCU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 991.16, ALogP 5.94, HBA 15, HBD 2, PSA 205.85, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(F)c3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SAZIBXZQJWIOKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 604.15, ALogP 5.4, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cn2)cc1F
InChIKey: RITAPXBPVDZEQU-HSZRJFAPSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at Gs-coupled human GIPR expressed in CHO-K1 cells assessed as intracellular cAMP level preincubated for 2 hrs followed by human glucose-dependent insulinotropic polypeptide addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.54, ALogP 5.34, HBA 4, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2cc(F)ccc2F)c1
InChIKey: OOHMCAHWXZLJEO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 483.28, ALogP 4.17, HBA 6, HBD 1, PSA 93.95, QED 0.44
Compound (SMILES): CC(C)C[C@H]1CN=C2C=C3N4CCC[C@H]4CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: UJMQLAQWUQJSHS-UFYCRDLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.54, ALogP 3.07, HBA 5, HBD 1, PSA 42.31, QED 0.87
Compound (SMILES): NOCC1CCCNC1
InChIKey: YPOXYSULJONUIX-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 130.19, ALogP -0.12, HBA 3, HBD 2, PSA 47.28, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)C5=CCCCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: YMOSYPPWGQHMLG-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 504.68, ALogP 7.36, HBA 3, HBD 2, PSA 61.02, QED 0.29
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C3CC3)cncc21
InChIKey: YYMDTZROQGNQKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 470.54, ALogP 2.98, HBA 9, HBD 2, PSA 124.08, QED 0.44
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4csc(C)n4)c3c2)cc1OC
InChIKey: OQXGVMYKZPMGGM-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 12.56 nM (pChEMBL 7.900000095367432)
Descriptors: MW 351.43, ALogP 4.68, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(c2ncnc3sc4c(c23)CCNC4)CC1.O=C(O)C(F)(F)F
InChIKey: YJIWSTGSVXCKGY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.51, ALogP 2.97, HBA 6, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2c(F)cccc2F)CC1
InChIKey: LFRIKYJDRPZTFL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR stably extracted from HEK293 cell membranes incubated for 90 mins at pH 6.5 by liquid scintillation spectrophotometry
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 372.46, ALogP 4.41, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: QOTHEKIYUNNSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using Fluorescein-poly GAT as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): NC1CCC(Nc2ncc3c(-c4ccnc(NCc5ccccc5)n4)n[nH]c3n2)CC1
InChIKey: CIWZIIMBOCBITD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A in presence of ATP by Kinomescan method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.51, ALogP 3.1, HBA 8, HBD 4, PSA 130.32, QED 0.38
Compound (SMILES): C#CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: IOZMJWJTLPMQGP-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 212.25, ALogP 1.46, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(c2=O)CN(Cc2cccc(C#N)c2)CC3)cc1
InChIKey: BISFCURDZAXFKN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 2.32, HBA 5, HBD 1, PSA 81.89, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1[N+](=O)[O-]
InChIKey: WOSRSPZXLUWHRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.41, ALogP 4.34, HBA 8, HBD 3, PSA 158.44, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CN(Cc6ccccc6)CCO5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: ZQQFDHNLUZLKEF-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 614.79, ALogP 5.66, HBA 6, HBD 2, PSA 76.73, QED 0.22
Compound (SMILES): OC[C@H](Nc1nc2ccc(Oc3c[nH]c4ncc(Cl)cc34)cc2s1)C1CCCCC1
InChIKey: RTQKAVNSPCYVDK-SFHVURJKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.97, ALogP 5.97, HBA 6, HBD 3, PSA 83.06, QED 0.34
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: BDYOESHJQRTTIL-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 391.48, ALogP 3.5, HBA 6, HBD 2, PSA 90.04, QED 0.71
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCc3nnn[nH]3)C(=O)O)cc2)c(=O)[nH]1
InChIKey: DYAJTEFYYZBPLF-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.41, ALogP -1.09, HBA 10, HBD 8, PSA 259.78, QED 0.2
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cc2)nnn1C)c1ccccc1Cl
InChIKey: CJAKDNFXGPLHKM-GFCCVEGCSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.92, ALogP 3.82, HBA 7, HBD 2, PSA 115.21, QED 0.59
Compound (SMILES): Cc1ccc(Nc2ccncc2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: KQDVMKWLPXLMRO-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.48, ALogP 5.78, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): C=CS(=O)(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccn(CC)n2)c1
InChIKey: BDGUWQUXKBUIHG-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 575.7, ALogP 3.49, HBA 8, HBD 3, PSA 140.01, QED 0.22
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1-c1cc2c(-c3ccc(C(=O)O)cc3)ccnc2[nH]1
InChIKey: URXAHMHDTYKMDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to T7 bacteriophage fused human recombinant CDK8 in HEK293 cells assessed as dissociation constant incubated for 1 hr by qPCR analysis
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519, ALogP 4.49, HBA 5, HBD 2, PSA 98.76, QED 0.35
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: TXRYVBYRMHRCNP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 611.58, ALogP 6.64, HBA 7, HBD 3, PSA 83.87, QED 0.18
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: BFEBTMFPRJPBTK-LJQANCHMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N1CCOCC1
InChIKey: BVIGGHQQYNHPPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 349.39, ALogP 2.52, HBA 4, HBD 2, PSA 84.66, QED 0.89
Compound (SMILES): Cc1cc(C)nc(Nc2cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)cc3c2nc(C2CCS(=O)(=O)CC2)n3C)c1
InChIKey: NRJFDVZFEOZFRR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of TLR9 in HEK-Blue hTLR9 cells preincubated with compound for 60 mins followed by ODN2006 addition and measured after 22 hrs by inducible SEAP reporter gene based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.81, ALogP 5.82, HBA 8, HBD 1, PSA 83.36, QED 0.3
Compound (SMILES): Cc1nc2c3c(c(N)n(-c4c(C)ccc(O)c4C)c3n1)C(=O)Nc1ccccc1-2
InChIKey: CVRCWPRRUGLHNF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 385.43, ALogP 3.87, HBA 6, HBD 3, PSA 106.06, QED 0.46
Compound (SMILES): CSc1ncc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2n1
InChIKey: WCCYJWCFNPLQDB-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 343.41, ALogP 2.15, HBA 7, HBD 3, PSA 120.05, QED 0.49
Compound (SMILES): CN1Cc2cc(NC(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2-c2ccc3ccccc3c21
InChIKey: ILPQKMXIYQYYLU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 12.07 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.49, ALogP 6.68, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCc6ccccc6)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: ZGCHNJNCUKCWNN-YVKLSYLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 636.87, ALogP 6.33, HBA 6, HBD 4, PSA 124.29, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(-c3nc([C@H]4CC[C@H](O)CC4)n4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: ZNHRYGALSPEAFN-OKDASEJXSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 633.64, ALogP 6.34, HBA 8, HBD 2, PSA 81.82, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2
InChIKey: LTWAWLXLPSFTOC-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.62, ALogP 6.79, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): CC(=O)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: ORLYXBPZIZRUMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.54, HBA 5, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: KTKHYIGPRVWPJO-APTCNMQBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 445.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 759.04, ALogP 4.88, HBA 9, HBD 6, PSA 166.81, QED 0.2
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(Br)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: ZEDNEXWBIKQEQH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 570.85, ALogP 6.06, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): COc1cccc(-c2c(N[C@@H](CSCCCC(=O)[O-])c3ccccc3)nc(=O)n(Cc3c(F)cccc3C(F)(F)F)c2C)c1F.[Na+]
InChIKey: HHHURQSVGFQFPJ-UQIIZPHYSA-M
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at wild type HA-tagged human GnRH1 receptor expressed in HEK293T cells assessed as inhibition of GnRH peptide-stimulated IP1 accumulation by measuring GnRH peptide EC50 at 100 uM pretreated for 1 hr followed by stimulation with GnRH peptide for 1 hr (Rvb = 2.5 nM)
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 647.67, ALogP 7.32, HBA 7, HBD 2, PSA 93.45, QED 0.12
Compound (SMILES): CN1CCC(n2cc(Nc3nc(Nc4ccccc4S(=O)(=O)N(C)C)c4c(-c5cccnc5)c[nH]c4n3)cn2)CC1
InChIKey: QCVHZFJTOQJUDH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 220.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 572.7, ALogP 4.22, HBA 10, HBD 3, PSA 136.96, QED 0.25
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cc2nnn[nH]2)cc1
InChIKey: GERUGTSENARHNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 261.24, ALogP 0.17, HBA 6, HBD 2, PSA 109.86, QED 0.76
Compound (SMILES): Cc1cc(Cc2sc3c(c2C(=O)NCc2ccc(C(=O)O)cc2)CCOC3)ccc1-c1ccc2occc2c1
InChIKey: GHJSBRQCYPYANZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 217.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 537.64, ALogP 6.76, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)C1CCNCC1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: LIPYJHVOMRSVSP-VBOOUTDYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 690.71, ALogP 3.82, HBA 7, HBD 4, PSA 148.51, QED 0.26
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc5c(c4)OCCO5)nc3c2)cc(OC)c1OC
InChIKey: VAWDAOFAOHYSCR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 445.48, ALogP 4.84, HBA 8, HBD 1, PSA 83.96, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(/N=N/Nc2ccc(F)cc2)c1
InChIKey: RSYYQHLMJXQUNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 294.31, ALogP 2.58, HBA 4, HBD 2, PSA 96.91, QED 0.67
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3CCCN43)c3nncn13)CC2
InChIKey: ZTTFOZWODGSREW-YADARESESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.67, ALogP 3.87, HBA 10, HBD 1, PSA 97.7, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIKey: ODKICLRHSTVFOM-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 463.3, ALogP 4.58, HBA 6, HBD 2, PSA 114.19, QED 0.45
Compound (SMILES): Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)c(F)cc31)C(C)(C)CCC2(C)C
InChIKey: LQZQSFRMNOPOGE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in HCT-116 cells co-transfected with pFR-Luc measured after 24 hrs by renilla based dual-luciferase report assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.46, ALogP 6.54, HBA 3, HBD 1, PSA 55.12, QED 0.45
Compound (SMILES): Cc1nc(CN(CC2CC2)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1NCCO
InChIKey: KNLDZSXJPKXYQA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 494.62, ALogP 3.65, HBA 6, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): Cc1ccc2[nH]c(Cc3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1
InChIKey: WTOYKIRGTWSEOZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 375.86, ALogP 5.37, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): COc1cc(-c2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIKey: DJRAKTLQKMVYOK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human PRMT7
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.46, ALogP 4.49, HBA 8, HBD 2, PSA 104.41, QED 0.46
Compound (SMILES): N=S(=O)(/C=C/c1ccccn1)c1ccccc1F
InChIKey: FEZBYTOMIAUWOD-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 5772 nM (pChEMBL 5.239999771118164)
Descriptors: MW 262.31, ALogP 3.3, HBA 3, HBD 1, PSA 53.81, QED 0.92
Compound (SMILES): CCCCC1OC(=O)c2cc(NC(=O)c3cccc(CNC(C)=N)c3)ccc21
InChIKey: PBKLRASDPFUPSK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS (unknown origin) assessed as nitric oxide production at 1 uM by hemoglobin capture assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.46, ALogP 4.43, HBA 4, HBD 3, PSA 91.28, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cn(-c2cccc(Br)c2)nn1)c1ccccc1
InChIKey: GFBCNJXPTOXOES-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 379.24, ALogP 2.83, HBA 5, HBD 1, PSA 76.88, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(CC(C)C)cc3)o2)c(C(=O)O)c1
InChIKey: DOEGEFBYVIROPV-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.44, ALogP 5.1, HBA 4, HBD 2, PSA 88.77, QED 0.58
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(Cl)c(F)c4)c3)sc12
InChIKey: WKUSXBBMLLPXSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 266.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 471.95, ALogP 6.32, HBA 4, HBD 4, PSA 98.91, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCO)cc2)c(/C=N/OCc2ccc(Cl)c(F)c2)c(OC)c1
InChIKey: SKIKLPIEKQBZOJ-NQULMFCDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 140.88 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.02, ALogP 5.09, HBA 7, HBD 2, PSA 98.61, QED 0.12
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-CKVNWGBKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 192.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): O=C(NCCc1ccccn1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: LJYSIJXNWQJUDW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.46, ALogP 5.02, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(OCc1cccnc1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: HNLPMUXZULGISD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 447.42, ALogP 5.41, HBA 5, HBD 0, PSA 57.01, QED 0.27
Compound (SMILES): COc1ccc2c(c1)[C@@H](CO)[C@H](c1cc(OC)c(O[C@H](CO)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c1)O2
InChIKey: YLDSGXHMFZUNHN-WXYGLEJPSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 528.55, ALogP 3.11, HBA 10, HBD 4, PSA 136.3, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1C1CC(N(C)C)C1
InChIKey: JEMRXDNWOGWYCT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.02, ALogP 5.13, HBA 8, HBD 2, PSA 96.68, QED 0.31
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: KBFQADVNQGYUNI-JIJIMACASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 921.14, ALogP 4.84, HBA 13, HBD 6, PSA 221.8, QED 0.04
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc6c(cn5)CCN6S(C)(=O)=O)cc4n3)n2)C[C@H](C)O1
InChIKey: OREAVZSPVPGJNB-KDURUIRLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of N-terminal hexa-histidine-tagged truncated human SMARCA2 (470 to 1590 residues) extracted from Sf9 insect cells using poly(dA-dT) linear dsDNA as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 180 mins by ADP-Glo assay
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 573.68, ALogP 2.95, HBA 9, HBD 1, PSA 130.51, QED 0.37
Compound (SMILES): O=C(Nc1cnn(-c2cccnc2)c1)Nc1cccc2ccccc12
InChIKey: BJCZNNCYLAMRCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 26470 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 2, PSA 71.84, QED 0.6
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC(C)(C)C)CC2)C1)C(C)C
InChIKey: CZIJBXQSXQBQQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.66, ALogP 5.23, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCCC(F)C2)n1
InChIKey: UVDZOGQOSOXHHF-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.36, ALogP 3.96, HBA 5, HBD 2, PSA 62.73, QED 0.79
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C=O)C2
InChIKey: QXJGZXXZZGCXBZ-JDFRZJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 98850 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 1.38, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CC(C(=O)O)C1
InChIKey: JLPQUKGDHVVFAW-RPWUZVMVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.53, ALogP 4.85, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CC[C@H](C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(C)c1
InChIKey: FQNKTWBZKPJETL-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 494.58, ALogP 3.4, HBA 11, HBD 1, PSA 129.71, QED 0.37
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1Cc2cn(S(C)(=O)=O)nc2C1
InChIKey: DQZRZPCJMQWDOZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 495.47, ALogP 0.69, HBA 10, HBD 1, PSA 157.03, QED 0.47
Compound (SMILES): COc1ccc2nc(-c3cc(C)cc4nc(SC)ncc34)sc2c1
InChIKey: KMWMZSXEOGVHHJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 353.47, ALogP 4.95, HBA 6, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(OCc2ccncc2)ccc1N
InChIKey: XVQFCXVFIUJEMF-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 35260 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.28, ALogP 1.6, HBA 5, HBD 2, PSA 90.13, QED 0.87
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1CNc1nc(-c2cc(Cl)cs2)c(Nc2ccccc2)s1
InChIKey: NSHASKBILXHBTO-ODLFYWEKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 525.08, ALogP 7.37, HBA 8, HBD 2, PSA 74.33, QED 0.25
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1Br)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: CTUBWRWXDXMLOB-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.38, ALogP 7.06, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COC(=O)[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: KCTUDAIJIPMLFA-WDSKDSINSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.03
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: QEFHSIPPYJAFBL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 446.39, ALogP 4.16, HBA 7, HBD 2, PSA 94.6, QED 0.61
Compound (SMILES): COc1cc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc(OC)c1O
InChIKey: UCYPYTMZABVFLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 185.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 560.61, ALogP 1.79, HBA 9, HBD 4, PSA 191.35, QED 0.32
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: MKIJZIVRJUMEAD-AMGIVPHBSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.6, ALogP 4.07, HBA 6, HBD 2, PSA 83.92, QED 0.44
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1F)c1ccccc1Cl
InChIKey: VZPPAZNGPKASJO-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 296.75, ALogP 3.95, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): Cn1cnc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c(C(N)=O)n3)cccc21
InChIKey: AFUGKASDRSHPJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.48, ALogP 2.71, HBA 8, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(-c5ccc6c(c5)OCCO6)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: VFEGRBAMIUNKGQ-ZWKOTPCHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 479.52, ALogP 3.3, HBA 10, HBD 1, PSA 90.97, QED 0.47
Compound (SMILES): N#CCc1ccc(N)c(I)c1
InChIKey: LGPDBNNRUCQSBY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 using L-SIINFEKL as substrate by LC-MS/MS method
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 258.06, ALogP 1.94, HBA 2, HBD 1, PSA 49.81, QED 0.62
Compound (SMILES): COc1ccc(CN(C)[C@H](C)c2cccc3ccccc23)cn1
InChIKey: BBNWFPQYOQCQFH-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 306.41, ALogP 4.44, HBA 3, HBD 0, PSA 25.36, QED 0.7
Compound (SMILES): C=CC(=O)N1CCN2C(=O)Cc3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c3OCC2C1
InChIKey: JSODOBJQTNVYAF-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 528.97, ALogP 4.11, HBA 6, HBD 1, PSA 99.66, QED 0.5
Compound (SMILES): c1ccc(Oc2ccc(-c3ccccc3NCCCn3ccnc3)cc2)cc1
InChIKey: RHKJXTWUBAFNPW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.47, ALogP 5.84, HBA 4, HBD 1, PSA 39.08, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: MKUVCSOJFZWKBY-FNKTVECDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1689.96
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2)C1=O
InChIKey: XORQWNKFDUPWFA-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 517.62, ALogP 5.55, HBA 4, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc3c(n2)N(Cc2ccccc2)C(=O)CO3)cn1
InChIKey: YDTMGJHFQARHAK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 320.35, ALogP 2.41, HBA 5, HBD 0, PSA 60.25, QED 0.74
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccccc3C)cc2C(N)=O)c1
InChIKey: IECZUVUXHSKQBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.4, ALogP 4.42, HBA 4, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): C=C(C(=O)Nc1ccc(OC)c(OC)c1)C(F)(F)F
InChIKey: VSNJXYIDDOGJLE-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.23, ALogP 2.76, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)Cc2c(-c3ccc(F)cc3)nc3ccc(C)cn23)cc1
InChIKey: KSVJLTGAXIUPLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.43, ALogP 4.94, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2ccc4cccc(Cl)c4c2)C3)C[C@@H]1C#N
InChIKey: JUARLIDKDASDQI-RPWUZVMVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.1, ALogP 4.34, HBA 8, HBD 0, PSA 88.83, QED 0.39
Compound (SMILES): O=C1CCC(c2cc(Cl)c(N3CCOCC3)c(Cl)c2)=NN1
InChIKey: HNCOTJJPODBUAO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 328.2, ALogP 2.44, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): COc1cccc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1I
InChIKey: RCLXDNLYLAMCCF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 585.43, ALogP 4.81, HBA 5, HBD 2, PSA 74.69, QED 0.39
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3cc(Cl)ccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIKey: SRPVHFPLMLOKQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 54480 nM (pChEMBL 4.260000228881836)
Descriptors: MW 461.35, ALogP 5.87, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): CCCCc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: QKMSQZXTGDFCJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 606.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 540.67, ALogP 3.41, HBA 6, HBD 3, PSA 152.66, QED 0.38