lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCC(=O)O
InChIKey: LAYBFQIOZFATTJ-PMERELPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 37190 nM (pChEMBL 4.429999828338623)
Descriptors: MW 548.59, ALogP 4.32, HBA 9, HBD 2, PSA 145.02, QED 0.22
Compound (SMILES): Clc1ccc(SCc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: QAFYIAMZMFFEAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.25, ALogP 5.07, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CCCC(C)O/N=C(/C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: JVMFOJRWOSFHAK-UVPIQSCXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 371.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.05, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccccn2)cc1
InChIKey: WOMJQYGRRPMCKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 1954.2 nM (pChEMBL 5.710000038146973)
Descriptors: MW 331.36, ALogP 0.47, HBA 7, HBD 2, PSA 123.99, QED 0.72
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOC(C)(C)C4)nc4c3ccn4C)cn2)n1
InChIKey: JPTMWXJBVKWMOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.57, ALogP 3.65, HBA 7, HBD 1, PSA 86.86, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: HEKNEXYMJKVOGQ-SAIUNTKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of human factor 10a using pefachrome F10a as substrate by UV-visible spectrophotometer
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 683.83, ALogP 3.48, HBA 7, HBD 6, PSA 205.53, QED 0.07
Compound (SMILES): CCn1cc(C2=C(c3cn(C(C)C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: VGMGHXKQJJEULT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 4.87, HBA 5, HBD 1, PSA 67.47, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZEFQTKZNPBPUSX-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.66, ALogP 3.82, HBA 7, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: DREIJXJRTLTGJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): COC(=O)/C=C(\C(=O)OC)N1CCc2oc3ccc(Br)cc3c(=O)c2C1
InChIKey: YTQJZHJJHBGHAW-MDWZMJQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.23, ALogP 2.14, HBA 7, HBD 0, PSA 86.05, QED 0.55
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QAMBUGZDXYEHNV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 6.33, HBA 6, HBD 1, PSA 103.61, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(C)=O)C(=O)NNC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: QGHJVLUJBRKREM-UQDSMDDKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1493.68
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2
InChIKey: JSSYKJQHXLSUCV-SFHLNBCPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular calcium level pretreated for 5 mins followed by capsaicin addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.38, ALogP 6.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): CCN(c1ccc([Si](C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: VTYNTIZIGYBROX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.5
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-ROSOWXQZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)CCCC3)cc1N1CCOCC1
InChIKey: IAVNEGFLCSYXND-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.98, ALogP 3.87, HBA 7, HBD 2, PSA 92.79, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: TVTKXMSEQXXPJA-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCC#N)cc1OC2(C)C
InChIKey: BPUPSNATXJVJDE-QRHYHNLTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.48, ALogP 5.05, HBA 5, HBD 1, PSA 74.84, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc(OC)c1OC
InChIKey: UQTKQRXPJNVHPQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 536.55, ALogP 2.38, HBA 11, HBD 3, PSA 157.26, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JXTRWFSPCWSJST-WECWCDFJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 569.66, ALogP 6.06, HBA 5, HBD 1, PSA 51.16, QED 0.46
Compound (SMILES): CC(C)n1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: DQMTUDZOBTYFRY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 67.47, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)CC1
InChIKey: NQDRSVAXBTZEQB-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.48, ALogP 2.17, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC12CC3CC(CC(C3)C1)C2
InChIKey: XUWWTDITFKFAPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 310.4, ALogP 3.04, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): Cc1cc(SC(Cc2c(Cl)cccc2Cl)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)ccc1OCC(=O)O
InChIKey: MLQBPOZXOZBGDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 577.45, ALogP 8.93, HBA 3, HBD 1, PSA 46.53, QED 0.16
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC4(CCOCC4)C3)c2n1
InChIKey: JFSVDNNSGLCJII-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.58, ALogP 3.89, HBA 10, HBD 1, PSA 103.11, QED 0.43
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: PATZESAYVOMUCF-KDXMTYKHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 27310 nM (pChEMBL 4.559999942779541)
Descriptors: MW 731.85, ALogP 4.69, HBA 11, HBD 3, PSA 180.6, QED 0.07
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCN3CCCC3)cc1OC2(C)C
InChIKey: PFENGVPTWIBJFR-KAXZHSCCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.55, ALogP 4.84, HBA 5, HBD 1, PSA 54.29, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCOCCOCCOCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: UCSADJSYXSUUQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 929.11, ALogP 4.03, HBA 18, HBD 1, PSA 175.14, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: ZMXBIIQMSGOIRZ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1C
InChIKey: CPOKZNMWEWFGGX-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 341.43, ALogP 3.2, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: APLABOCEGYBQFY-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 492.67, ALogP 4.42, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): CSc1ccc(N(C)c2ncnc3occ(C)c23)cc1
InChIKey: XGNXYCZBBNAIIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 285.37, ALogP 4.02, HBA 5, HBD 0, PSA 42.16, QED 0.68
Compound (SMILES): CN(C)CC(=O)N1CCCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: WFKRUDCOPDSTRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1932.5 nM (pChEMBL 5.710000038146973)
Descriptors: MW 383.46, ALogP 0.53, HBA 9, HBD 1, PSA 110.99, QED 0.7
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: WFZGNCZPMNZWQB-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from recombinant human 5-HT6R after 120 mins by scintillation counting method
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): COCCCNc1nc(N2CCC(NC(=O)c3ccc(C(=O)O)cn3)C2)nc2c1COC2
InChIKey: LXUJXOIOIUORBA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.48, ALogP 1.06, HBA 9, HBD 3, PSA 138.8, QED 0.48
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccn1
InChIKey: SLZSEDNJSHGVKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 836.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.39, ALogP 1.15, HBA 8, HBD 1, PSA 130.06, QED 0.66
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: FFSGPPYSYVXBKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition by GloSensor-based assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 803.05, ALogP 6.68, HBA 11, HBD 3, PSA 147.39, QED 0.06
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCCCOc4ccccc4)c3)c3cc[nH]c3n2)cc1)NO
InChIKey: QFKKPGNSPFXZMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 610.72, ALogP 6.21, HBA 9, HBD 5, PSA 159.08, QED 0.05
Compound (SMILES): N#Cc1nc(Nc2cccc(OC(F)(F)F)c2)nc(NC2CCNCC2)n1
InChIKey: DOCKONDCDYZCFE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.35, ALogP 2.55, HBA 8, HBD 3, PSA 107.78, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)cn1
InChIKey: QETXCVVDKIZVFR-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.54, ALogP 2.99, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): N#Cc1nc(Nc2cccc(OC(F)(F)F)c2)nc(N2CCOCC2)n1
InChIKey: ZMSBHJFNUGWVEG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.3, ALogP 2.22, HBA 8, HBD 1, PSA 96.19, QED 0.88
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CC5(COC5)C4)nc4c3ccn4C)cc2)n1
InChIKey: ZKZTUHIYKGGHNG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.54, ALogP 3.47, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]n1
InChIKey: NLUXMQVEMDAZTJ-HYBUGGRVSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.62, ALogP 4.65, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LNQZDENLMNRNTR-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 535.74, ALogP 4.99, HBA 7, HBD 0, PSA 69.64, QED 0.35
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1
InChIKey: UGFIPIXTQKVDIU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 786-O cell lysate using d4-nicotinamide as substrate pretreated for 1 hr at 3 mins post 40 uM SAM addition followed by substrate addition measured after 15 to 30 mins by LC-MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.89, ALogP 5.16, HBA 4, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: PBALUEMSVFMQRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 526.55, ALogP 7.76, HBA 3, HBD 1, PSA 46.53, QED 0.14
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c(O)c1
InChIKey: DYDDQZHSRAXCDS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.26, ALogP 2.69, HBA 5, HBD 3, PSA 89.87, QED 0.3
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
InChIKey: JGCSLARSZZNHJG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.56, ALogP 6.17, HBA 6, HBD 2, PSA 86.25, QED 0.24
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(=O)OC)Cc1ccccc1
InChIKey: RYHDVPSSHXBNML-VAWYXSNFSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.32, ALogP 4.89, HBA 5, HBD 0, PSA 59.75, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BLDLDULDJCSLSE-BEBLFPGGSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of MASP-2 (unknown origin) using Z-L-LysSBzl hydrochloride as substrate preincubated for 1 hr followed by substrate addition
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1470.78
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1
InChIKey: QXQIZKGYNUGQGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.28, ALogP 0.95, HBA 7, HBD 3, PSA 145.99, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOYLCDWZMBZEQT-MUPDXCHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 9988 nM (pChEMBL 5)
Descriptors: MW 499.65, ALogP 5.19, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: LKCGIXADGCBQIX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 608.58, ALogP 9.38, HBA 3, HBD 1, PSA 46.53, QED 0.15
Compound (SMILES): CCOc1cc(-c2nnc(CCN(C)C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: OQGWFLXBPGEVIM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 517.68, ALogP 4.83, HBA 10, HBD 2, PSA 105.91, QED 0.31
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)n1
InChIKey: LQAGTZGPTKEOOY-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.54, ALogP 2.99, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1cc(Br)cc(Br)c1)C4=O
InChIKey: GXIWYOAUGDCFNB-XPAZNAPSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-([32P]-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured after 20 mins by electrophoresis method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.2, ALogP 5.36, HBA 7, HBD 2, PSA 110.13, QED 0.36
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCC(=O)NO)cc1
InChIKey: BTFOIATUJNDIIR-OHYPFYFLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human ERalpha expressed in HEK293 cells assessed as inhibition of estradiol-induced YFP-fused SRC1 coactivator recruitment measured after 1 hr in presence of Coelenterazine H by BRET assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.6, ALogP 5.14, HBA 5, HBD 3, PSA 82.03, QED 0.2
Compound (SMILES): O=S(=O)(c1ccnc2ccccc12)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LRFRSQHIWUYEAT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 521.71, ALogP 4.6, HBA 7, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC(F)(F)F)cc1OC2(C)C
InChIKey: RWEZCKHLJUUGGI-ZWGZPCIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.46, ALogP 6.09, HBA 4, HBD 1, PSA 51.05, QED 0.28
Compound (SMILES): CC(=O)C(C)n1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZQWOMGFRLCGYSS-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.95, ALogP 1.56, HBA 9, HBD 0, PSA 85.37, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1
InChIKey: QRSBSLXUFXAHEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 421.49, ALogP 5.13, HBA 5, HBD 2, PSA 77.02, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC(=O)O)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: IEKFVXRUVOKBHO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant full length human RIPK3 expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 4.45, HBA 6, HBD 2, PSA 104.77, QED 0.22
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: XSQHOKUBBXFZDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of membrane bound human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 569.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 349.4, ALogP 0.74, HBA 7, HBD 2, PSA 133.96, QED 0.72
Compound (SMILES): Cc1coc2ncnc(Nc3ccc([N+](=O)[O-])cc3)c12
InChIKey: HSLMLJQXCZBKHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR activation in human A431 cells pretreated for 60 mins followed by EGF addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 270.25, ALogP 3.18, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3nc(N)ccc3c1)C2=O
InChIKey: JRVMVHDNABIRIF-MOSHPQCFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using acetylthiocholine as substrate after 60 mins by FRET assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 392.46, ALogP 5.32, HBA 4, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@@H]4CCCN4S(=O)(=O)c4cccc5ncccc45)CC3)cccc2o1
InChIKey: XDVPBSXXZFHLIM-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 3912 nM (pChEMBL 5.409999847412109)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YJYSHOADPNSQGD-RDKOQUGISA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 using Cbz-Phe-Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.51, ALogP 2.72, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): CCN1/C(=C2\C(=O)N(c3ccccc3)N=C2Nc2ccccc2)C=Cc2ccccc21
InChIKey: LUUCQXGRDYPNRB-VHXPQNKSSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.49, ALogP 5.27, HBA 4, HBD 1, PSA 47.94, QED 0.6
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XJVWJSRTBAVLPD-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)onc2n1
InChIKey: QICYOJLQEZXOEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.39, ALogP 5.44, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): CCCCO/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: LAMDHEQCZZRWLN-MUPDODCCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
Measurement: EC50 = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 357.49, ALogP 5.54, HBA 4, HBD 1, PSA 51.05, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ICCKPNCNWPHSHH-LKKDXOCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 103.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.58, ALogP 3.63, HBA 6, HBD 0, PSA 57.23, QED 0.63
Compound (SMILES): O=C(C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIKey: RASCFMYPAZDCKQ-JOCHJYFZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE harboring C110L/C171S/C178A/C257V/C414L/C573N/C590S/C789S/C812A/C819A/C904S/C966N/C974A mutant expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.47, ALogP 3.18, HBA 6, HBD 3, PSA 109.14, QED 0.28
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AAYBHLNWKYXETD-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/NNc1nnc(C)c(O)n1
InChIKey: QXFKEPHBURJYFT-XYOKQWHBSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.33, ALogP 1.11, HBA 8, HBD 3, PSA 115.63, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: GGVSMYIRKIXVCG-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 521.71, ALogP 4.6, HBA 7, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): Clc1ccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)cc1.[Cl-]
InChIKey: OBNLHPBJFYQERV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)Nc3ccccc3)cc2)c1
InChIKey: KAYOMTGFORONIU-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 223.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 512.63, ALogP 2.66, HBA 6, HBD 5, PSA 128.79, QED 0.21
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: DASBFJPCNYHYIF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.48, ALogP 3.04, HBA 6, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCN(C)CCCCCNC(=O)COc2cccc(C#Cc3csc(C)n3)c2)nn1
InChIKey: FRDOLUJNVQSLJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 891.2, ALogP 8, HBA 13, HBD 1, PSA 119.34, QED 0.04
Compound (SMILES): COc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: AOADXAAWRGMPGF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 458.53, ALogP 2.69, HBA 9, HBD 3, PSA 132.43, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1
InChIKey: XINQCOMOQIYWTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 5 mins by alpha-screen assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 360.42, ALogP 4.01, HBA 6, HBD 1, PSA 82.4, QED 0.44
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: QADQQWAJRDABQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 808.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.43, ALogP 1.23, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC[C@@H]4CCCO4)nc4c3ccn4C)cn2)n1
InChIKey: FGEROXCEFCKHLR-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIKey: QEBYISWYMFIXOZ-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.32, ALogP 3.87, HBA 5, HBD 2, PSA 101.41, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XJMKGMFJEWMXQR-MUPDXCHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 173.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 567.65, ALogP 6.21, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC(C)(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: RHUMXXCHLQENCI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate after 15 mins by fluorimetrc method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.4, ALogP 3.3, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCC1CCc2c(sc(NC(=O)C3CCN(C(C)=O)CC3)c2C(N)=O)C1
InChIKey: FXNYZYYGJQZLKQ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 391.54, ALogP 2.95, HBA 4, HBD 2, PSA 92.5, QED 0.81
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: XWFOXJOKNROYGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human PPARdelta expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.58, ALogP 7.34, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CC(C)(C)C1=NN(c2ccccc2)C(=O)C1
InChIKey: NOSULZKBEJXMKJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 2.83, HBA 2, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3)cc2Cl)CC1
InChIKey: XLLWEIMFRZNCGR-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 400.91, ALogP 3.68, HBA 4, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2cccc(F)c2)c1
InChIKey: HNPBIIPFQQSPRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 298.32, ALogP 3.31, HBA 4, HBD 0, PSA 48.03, QED 0.75
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: SLISIKPCTWVFBQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.91, ALogP 6.44, HBA 5, HBD 3, PSA 106.07, QED 0.29
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2
InChIKey: HVACNJHBAXOENX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular calcium level pretreated for 5 mins followed by capsaicin addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.63, ALogP 7.67, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: ACSUMENHCIMTQG-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnn2)c1
InChIKey: XQHLFZJLRICIOE-DENIHFKCSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: TUEMWJKLDOXNHI-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 7.643 nM (pChEMBL 8.119999885559082)
Descriptors: MW 443.55, ALogP 3.92, HBA 4, HBD 4, PSA 86.38, QED 0.26
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: VEWUPPDYQVYPFZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 483.57, ALogP 4.21, HBA 6, HBD 5, PSA 139.2, QED 0.19