lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C1CC1
InChIKey: HGPBJZXKENLKKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 470.58, ALogP 4.77, HBA 7, HBD 2, PSA 82.62, QED 0.46
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: IYLWHEUTHMGJKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCOC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PQISXCYZCCTQBQ-FSLKYBNLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of DTT by peroxidase coupled enzyme assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1304.61
Compound (SMILES): CN(C)CCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: IHHGTHQQCPWJCF-BUVRLJJBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha H1047R mutant in human HCT116 cells assessed as suppression of PKB phosphorylation at Ser473 preincubated for 15 mins followed by insulin stimulation for 5 mins by immunoblot analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.57, ALogP 2.16, HBA 10, HBD 0, PSA 140.45, QED 0.24
Compound (SMILES): COc1ccc2[nH]c3c4c(OC)cncc4cc(C#N)c3c2c1
InChIKey: VTDMTVMKVZXVSP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 303.32, ALogP 3.76, HBA 4, HBD 1, PSA 70.93, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: WOQNVLPDIGPVKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: HFXNFOSTKCPMIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 565.74, ALogP 5.54, HBA 7, HBD 1, PSA 70.47, QED 0.28
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)cc(F)c1
InChIKey: YVADVWYZGONKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: RJOWWGJJQYOVOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 504.39, ALogP 5.04, HBA 6, HBD 0, PSA 64.43, QED 0.32
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: ADORMHQFWRYXJP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 547.66, ALogP 4.83, HBA 9, HBD 2, PSA 120.5, QED 0.1
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JRPIYPHLXOIWDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 516.45, ALogP 4.74, HBA 8, HBD 0, PSA 63.49, QED 0.33
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3)n2)cc1OC
InChIKey: NUGUZUSIZDGDIO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Cl)cc4)n3n2)cc1
InChIKey: VMLPLUPKEVGPQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 390.88, ALogP 3.43, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc3c2c1C(C)NC(c1cccnc1)=C3C#N
InChIKey: OXUUZSHNBFNQQK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.63, HBA 4, HBD 2, PSA 73.73, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(C(C)C)cc3)n2)cc1
InChIKey: JKYIDDAAYUDZCN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 413.48, ALogP 4.71, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1
InChIKey: SMVHCOBBHAPLPU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.32, ALogP 2.95, HBA 4, HBD 2, PSA 94.56, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
InChIKey: FLMYJFDSFOGONQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 444.54, ALogP 4.2, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: BACUCWJTACXWGE-WUXMJOGZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.73, ALogP 4.28, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccccc1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: NKRHFMHDJJWWDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.55, ALogP 4.04, HBA 7, HBD 2, PSA 78.32, QED 0.43
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3c[nH]c4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ZRVZATYGLCRTSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.43, ALogP 5.67, HBA 5, HBD 1, PSA 63.15, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2c2ccccc2OC(F)F)cc1
InChIKey: KFXGWBBGGVAWMD-PMACEKPBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.46, ALogP 3.81, HBA 4, HBD 1, PSA 89.7, QED 0.59
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: RUMMIJCTDPJGKB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 432.47, ALogP 4.21, HBA 8, HBD 1, PSA 115.84, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Br)cc4)n3n2)cc1
InChIKey: PXRRFERRRLQTTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: USTUXJJHLUYACA-VXKWHMMOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3nc4ccccc4s3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: VYAFRFWCZFARDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 515.47, ALogP 5.8, HBA 7, HBD 0, PSA 60.25, QED 0.29
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: BPBJURKFWJXNTD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.35, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.85
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: QOLVKRURYSCNMO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.63, ALogP 4.44, HBA 9, HBD 2, PSA 120.5, QED 0.11
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: HUXHBEGYQBJFSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 459.38, ALogP 4.13, HBA 6, HBD 0, PSA 50.6, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: INTOYXAUMDZZCK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 5 mins followed by butyrylthiocholine iodide substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 621.85, ALogP 7.1, HBA 7, HBD 1, PSA 70.47, QED 0.16
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UEYSAAKMSNXWEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 99.2 nM (pChEMBL 7)
Descriptors: MW 527.37, ALogP 5.15, HBA 6, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): COc1ccc([C@@H]2C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIKey: IJIDZGOCIMGBNL-GOTSBHOMSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HVMNEZGNJGWWQS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.98, ALogP 4.62, HBA 5, HBD 3, PSA 87.62, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XBBUUJFXNIINRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 20 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.02, ALogP 4.8, HBA 6, HBD 3, PSA 109.66, QED 0.18
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CI)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: RFAFPNWXSULKEB-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 695.6, ALogP -0.72, HBA 7, HBD 7, PSA 217.69, QED 0.04
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: LTNIBSBDECLTDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccccc4)nc3s2)cc1
InChIKey: BVMZNBQRXKVSIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.43, ALogP 2.77, HBA 6, HBD 1, PSA 90.35, QED 0.61
Compound (SMILES): COc1ccc2c(n1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: RWAVDFHFFDMSHX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 274.28, ALogP 3.14, HBA 4, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: KGGJBQKVVDZPQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 528.27, ALogP 5.44, HBA 6, HBD 0, PSA 50.6, QED 0.38
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CN)c21
InChIKey: JIPWXCWXQYQCQS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 277.33, ALogP 3.34, HBA 3, HBD 2, PSA 63.93, QED 0.59
Compound (SMILES): O=C(O)CCCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: ULLRYVBTGBAGLM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at recombinant human S1PR1 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(/C(C#N)=C/c3cnccc3C)c2c1
InChIKey: GBUPPMITCRSUBA-NTUHNPAUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.34, ALogP 3.94, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(-c3cc4cnccc4cc3NC(C)=O)c2c1
InChIKey: ZNBZVAGNLWMGJD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.38, ALogP 4.35, HBA 3, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1
InChIKey: VTVUDNDNNXPDFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.33, ALogP 3.53, HBA 6, HBD 1, PSA 90.35, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(CNC(C)=O)c21
InChIKey: RJJPKHZEICLSQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 319.36, ALogP 3.51, HBA 3, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(SC)cc3)n2)cc1
InChIKey: LZLNMHPWWOLFIG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 417.49, ALogP 4.31, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YVNZYSGUYVVTLL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 500, ALogP 4.41, HBA 6, HBD 3, PSA 109.66, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCCCNC(=O)CCCCC(=O)NCCNC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)NCCNC(=O)CCCCC(=O)NCCCCCN([C@H](CO)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)[C@H](CO)C(=O)NO)cc1
InChIKey: YEVVFVQVGXPEQO-YYACYCFASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin) assessed as inhibition of hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by fluorimetric assay
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1359.63
Compound (SMILES): FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12
InChIKey: LETPPZNSGLCXSE-GDBMZVCRSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ-40068782 from human mGlu2 receptor expressed in HEK293 cell membranes coexpressing rat glutamate transporter measured after 30 mins in presence of orthosteric antagonist LY341495 by liquid scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 421.85, ALogP 5.54, HBA 4, HBD 0, PSA 39.42, QED 0.52
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2cccc(N3CCN(C(C)=O)CC3)c2)ncc1Cl
InChIKey: MENPTCWEPFMOHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 492.97, ALogP 4.38, HBA 8, HBD 2, PSA 99.69, QED 0.28
Compound (SMILES): COc1cccc2c1[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UHOPJKMQVDXYAV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): COc1cc([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: XHNZYDLNBBLDGC-VXKWHMMOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase-4 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)cc3)n2)cc1
InChIKey: SXABNFMIJZBSPG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1Cl
InChIKey: MJNIHQSWWWZHAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): N#Cc1cc2ccccn2c2nc3ccccc3c1-2
InChIKey: KTYYOPKGRHNARA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 3.46, HBA 3, HBD 0, PSA 41.09, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1
InChIKey: DIDHBTZRTBRKQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human membrane bound carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 356.43, ALogP 2.77, HBA 6, HBD 1, PSA 90.35, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc2)cc1
InChIKey: VLMFJLCDTHAPTK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) after 5 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 524.57, ALogP 4.6, HBA 6, HBD 3, PSA 113.32, QED 0.19
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]c2c1
InChIKey: XVARKOKUVCKXQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
InChIKey: PGQPCQRMIKUJAS-YOEHRIQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 289.42, ALogP 2.36, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): O=C(CCC1CCOCC1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1
InChIKey: GDZBTZPHHNUXKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 2.94, HBA 4, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CC(O)CO)c4)nc3c2)c1
InChIKey: FDEHCJCKFIQBIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.55, ALogP 3.41, HBA 9, HBD 2, PSA 105.76, QED 0.36
Compound (SMILES): Cn1cnc2cc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)ccc21
InChIKey: XYDOBRWXUORDKH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Biochemical Assay: Molecular Biology: Full-length human PRMT5 (NM_006109.3) transcript variant 1 clone was amplified from a fetal brain cDNA library, incorporating flanking 5′ sequence encoding a FLAG tag (MDYKDDDDK) (SEQ ID NO.:4) fused directly to Ala 2 of PRMT5. Full-length human MEP50 (NM_024102) clone was amplified from a human testis cDNA library incorporating a 5′ sequence encoding a 6-histidine tag (MHHHHHH) (SEQ ID NO.:5) fused directly to Arg 2 of MEP50. The amplified genes were sublconed into pENTR/D/TEV (Life Technologies) and subsequently transferred by Gateway attL×attR recombination to pDEST8 baculvirus expression vector (Life Technologies).Protein Expression. Recombinant baculovirus and Baculovirus-Infected Insect Cells (BIIC) were generated according to Bac-to-Bac kit instructions (Life Technologies) and Wasilko, 2006, respectively. Protein over-expression was accomplished by infecting exponentially growing Spodoptera frugiperda (SF9) cell culture at 1.2×106 cell/ml with a 5000 fold dilution of BIIC stock. Infections were carried out at 27° C. for 72 hours, harvested by centrifugation, and stored at −80° C. for purification.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.48, ALogP 1.49, HBA 6, HBD 2, PSA 79.62, QED 0.63
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HOLXELUFBALNSM-CNAXQHPCSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 1.53, HBA 7, HBD 4, PSA 133.16, QED 0.27
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: VWTKPEFXBYNDFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 2 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 456.47, ALogP 4.96, HBA 4, HBD 2, PSA 84.33, QED 0.34
Compound (SMILES): CNS1(O)C[C@@](C)(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)NC(=N)N1C
InChIKey: VZNMUSBVXSORSX-IBGZPJMESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: HTRF FRET Assay: BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0.1% Brij-35) supplemented with 7.5% DMSO are pre-incubated with an equal volume of autoBACE-2 enzyme diluted in 1×BACE assay buffer (final enzyme concentration 1 nM) in black 384-well NUNC plates for 30 minutes at 30° C. The assay is initiated by addition of an equal volume of the QSY7-EISEVNLDAEFC-Eu-amide substrate (200 nM final concentration, Km=8 μM for 4 μM for autoBACE-2) prepared in 1×BACE assay buffer supplemented with 7.5% DMSO and incubated for 90 minutes at 30Â° C. DMSO is present at 5% final concentration in the assay. Following laser excitation of sample wells at 320 nm, the fluorescence signal at 620 nm is collected for 400 ms following a 50 μs delay on a RUBYstar HTRF plate reader (BMG Labtechnologies).
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.51, ALogP 2.49, HBA 6, HBD 5, PSA 122.6, QED 0.49
Compound (SMILES): Cc1ncc(C)n2nc(CCc3ccc4ccccc4n3)nc12
InChIKey: HFJAJRSXGFHBJL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 303.37, ALogP 3.07, HBA 5, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: MZTCUMXFMVRANG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.38, ALogP 1.9, HBA 4, HBD 2, PSA 91.92, QED 0.76
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cccc(-c2nnn[nH]2)c1
InChIKey: HGQVGXMNRILLFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 1.68, HBA 7, HBD 2, PSA 130.57, QED 0.85
Compound (SMILES): CNC(C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)c2cc3ccccc3[nH]2)n1
InChIKey: PMURSMOAXIMMHU-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: DELFIA Assay: R3 domains of human XIAP (covering amino acids 241 to 356; XIAP BIR3) and cIAPl (covering amino acids 256 to 363; cIAPl BIR3) were expressed and purified from Ecoli as GST-fusion proteins. Peptide AVPIAQKSE-Lys(Biotin), representing the N-terminus of mature human SMAC (SMAC peptide), was used as interaction partner in the protein- peptide interaction assay.BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% TritonXlOO) for one hour at room temperature in the presence of inhibitiory compounds. The assay mixture was transferred to a strepatvidin coated plate and incubated for one hour at room temperature to allow binding of the biotinylated peptide and associated BIR3 domains to the plate. After several washing steps Eu labeled anti-GST antibody (e.g. Perkin Elmer DELFIA Eu-Nl- antiGST AD0250) was added to detect BIR3 domain-SMAC peptide interactions according to Perkin Elmer's instructions. Briefly, the antibody was added (dilution 1:5000 in Perkin Elmer DELFIA Assay Buffer 2013-01) and incubated for one hour. After 3 washing steps using Delfia Washing Buffer (Perkin Elmer DELFIA Wash 2013-05), Enhancement Solution (Perkin Elmer Enhancement Asolution 2013-02) was added and incubation continued for 10 minutes. Time resolved Europium fluoresecence was measured in a Wallac Victor using Standard assay settings.
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.56, ALogP 4.29, HBA 6, HBD 4, PSA 116.21, QED 0.29
Compound (SMILES): COc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIKey: JDTHPTFPMSSAJL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Biological Assay: The ability of a compound to block the intracellular release of calcium mediated by PK1 in RBL2H3 cells expressing human PKR1 receptors is determined as a measure of the compound's antagonist activity in vitro.Approximately 10,000 cells per assay well are seeded in normal culture medium in a 384 well plate (Corning). Twenty-four hours after seeding, the cells are loaded with a calcium sensitive fluorescent dye by replacing the culture medium with assay buffer (1× Hanks buffered saline, 25 mM HEPES, 0.1% w/v fatty acid free BSA (bovine serum albumin), pH 7.4) containing 1 mM probenecid and 1× Calcium 5 Reagent (Molecular Devices). Cells are incubated at 37° C. for 1 hour to allow for dye uptake.To test for antagonist activity, test compounds at a final concentration range between 0.32 nM-10 μM (diluted in assay buffer) are added to the assay wells and allowed to incubate for 10 minutes prior to stimulation with PK1. After incubation with test compounds the assay plate is placed in a FLIPR Tetra (Molecular Devices) and PK1 (diluted in assay buffer) is added at the determined EC80 concentration (final). Ligand-dependent changes in intracellular calcium levels are determined by measuring changes in fluorescence of the dye at 525 nM following to excitation at 485 nM.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 413.93, ALogP 2.45, HBA 5, HBD 2, PSA 95.52, QED 0.78
Compound (SMILES): CCC1(N2CCC(n3c(=O)c(C(=O)O)nc4ccccc43)CC2)CCCCCCC1
InChIKey: YZVYKVIOBHNZMX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Radioligand Binding Assay: Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 uL binding buffer (5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 uM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.55, ALogP 4.62, HBA 5, HBD 1, PSA 75.43, QED 0.79
Compound (SMILES): COc1cn(C(C(=O)Nc2ccc(C(=O)O)cc2)C(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: SGNRWMZAJNVPLX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition Assay: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions are placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μl in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 479.92, ALogP 4.58, HBA 6, HBD 2, PSA 121.42, QED 0.51
Compound (SMILES): CCN(CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC)C(C)C
InChIKey: WKPAARGLUVBIGB-OKCLBPDBSA-N
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Antagonist activity at recombinant human N-terminal His-tagged CBX8 chromodomain (8 to 61 residues) expressed in Escherichia coli Rosetta BL21(DE3)pLysS using biotin-labeled H3K9me3 measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 809.06, ALogP 3.4, HBA 9, HBD 6, PSA 195.27, QED 0.07
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4)c4ncnc(N)c34)cc2o1
InChIKey: CSFRBEJXBYYYAO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 556.59, ALogP 4.84, HBA 10, HBD 2, PSA 146.75, QED 0.31
Compound (SMILES): Fc1ccc(C2(NC[C@H]3CC[C@H](c4nnn5cnc6[nH]ccc6c45)CC3)CC2)cc1
InChIKey: OJNUPDMFBHUOFV-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzyme Assay: JAK1, JAK2, JAK3 and Tyk2 were purchased from Carna Biosciences, Inc. As the substrate, LANCE Ultra ULight-JAK1 Peptide (manufactured by PerkinElmer Co., Ltd. (PE)) was used. Dilute solutions of compounds and enzymes in assay buffer (50 mM HEPES pH7.5, 1 mM EGTA, 1 mM MgCl2, 2 mM DTT, 0.01% Tween20) were dispensed into wells of a 384-well black plate. After 5 minutes of preincubation, dilute solutions of the substrate and ATP (adenosine triphosphate) were added at a final concentration of 100 μM, and the plate was incubated at room temperature for 2 hours. After addition of a termination reagent containing EDTA (ethylenediamine tetraacetic acid) at a final concentration of 10 mM, LANCE Eu-W1024 Anti-phosphotyrosine (PT66) (manufactured by PE) was added, and after 1 hour of incubation, the fluorescences were measured with ARVO-HTS.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.49, ALogP 4.3, HBA 5, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2)nnc(N2CCN(c3cnc(C(=O)N(C)CCc4ccccc4)cn3)[C@H](C)C2)c1C
InChIKey: RKSSVIBNUIGCSP-OAQYLSRUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of radio-labeled smoothened agonist from mouse Smo by radio-ligand competition binding assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 589.67, ALogP 5.6, HBA 7, HBD 0, PSA 78.35, QED 0.28
Compound (SMILES): CC(C)C1c2nn(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: HFGCUOYYZKNQLX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.53, ALogP 2.79, HBA 9, HBD 2, PSA 121.44, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CCCc2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: YHMCTXHAEKLNNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 481.56, ALogP 4.61, HBA 9, HBD 0, PSA 91.08, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: GVHVMKBUEILJFX-YWPYICTPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+(NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.93, ALogP 4.13, HBA 8, HBD 2, PSA 100.47, QED 0.59
Compound (SMILES): O=C(OCC12CCN(CC1)CC2)c1c[nH]c2c(Cl)cccc12
InChIKey: IHIFOLMKXWCSNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Cytochrome P450 Inhibition: Protocol 2: Stock solution for NCEs (test articles) and standard inhibitors were prepared at a concentration of 20 mM in DMSO. Stock solutions were diluted with DMSO to get substocks which were further diluted 10-fold in 80:20 MeCN:water to obtain intermediate substocks. Working stocks were prepared by diluting the intermediate substocks 50-fold in buffer.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.46, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): Nc1onc(-c2ccc(Cl)cc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZYRYEGDPYHPNRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as reduction in CO2 hydration preincubated for 15 mins by stopped flow assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.82, ALogP 2.48, HBA 6, HBD 3, PSA 141.31, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc4ccccc4n3)CC1)C2
InChIKey: QWDLRZDIIOSNHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.55, ALogP 4.91, HBA 5, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3[nH]ccc23)CC1
InChIKey: BRJXJOWXAFLRTE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P46092
Assay: Antagonist activity at human CCR10 expressed in CHOK1 cells coexpressing aequorin/Galphaq assessed as inhibition of human CCL27-dependent calcium flux in presence of coelenterazine H by chemiluminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 453.57, ALogP 2.84, HBA 5, HBD 2, PSA 110.99, QED 0.57