lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(C)cc2)CC1
InChIKey: BPUVHUFPADEUQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 94820 nM (pChEMBL 4.019999980926514)
Descriptors: MW 303.36, ALogP 2.33, HBA 4, HBD 1, PSA 71, QED 0.87
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)Cc1ccccn1)c1cnn2ccc(C#N)cc12
InChIKey: UFGITOOKANCZLC-JVWAILMASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.53, ALogP 2.85, HBA 10, HBD 1, PSA 158.89, QED 0.22
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(OC)c(OC)c1
InChIKey: CTGAPJBPSCUFRO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.42, ALogP 3.54, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: WOQNVLPDIGPVKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): O=C(O)C1CN(Cc2cc3c(-c4ccc5ccccc5c4)cccc3s2)C1
InChIKey: RXFIFPXJVCXZCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.48, ALogP 5.24, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3cccc4ccccc34)c2s1
InChIKey: VUBNMHBIPDCZDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: HFXNFOSTKCPMIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 565.74, ALogP 5.54, HBA 7, HBD 1, PSA 70.47, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(N)cc3)cc2NC(=O)c2cccc(N)c2)CC1
InChIKey: VPXJJUSYXGVJQW-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.51, ALogP 3.52, HBA 5, HBD 3, PSA 87.62, QED 0.58
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)cc(F)c1
InChIKey: YVADVWYZGONKAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): CC(CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1)C(=O)O
InChIKey: PAIIIKVRFZNHMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 375.49, ALogP 5.53, HBA 3, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN(C)C)c1cnn2ccc(C#N)cc12
InChIKey: JXAABJVXMHQJPG-BUVRLJJBSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.54, ALogP 1.81, HBA 10, HBD 1, PSA 149.24, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)C1=Cc2ccccc2OC1)c1ncc(-c2ccccc2)[nH]1
InChIKey: DPSDEVNJYVFLOG-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 9412 nM (pChEMBL 5.03000020980835)
Descriptors: MW 373.46, ALogP 4.37, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: RJOWWGJJQYOVOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 504.39, ALogP 5.04, HBA 6, HBD 0, PSA 64.43, QED 0.32
Compound (SMILES): C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl
InChIKey: LIFYGXMZGUSLFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 494.98, ALogP 4.47, HBA 9, HBD 2, PSA 91.85, QED 0.27
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: ADORMHQFWRYXJP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.66, ALogP 4.83, HBA 9, HBD 2, PSA 120.5, QED 0.1
Compound (SMILES): CNCCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OCKIBXWFWFCVNS-YDZHTSKRSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 1.42, HBA 10, HBD 1, PSA 149.24, QED 0.28
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3nsc4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JRPIYPHLXOIWDS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
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: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
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: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.36, ALogP 3.63, HBA 4, HBD 2, PSA 73.73, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: ZUFMOBQFIVTIRF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.37, ALogP 3.49, HBA 7, HBD 1, PSA 115.84, QED 0.41
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ITXTXDPYKWZOMT-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 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 525.03, ALogP 3.94, HBA 6, HBD 4, PSA 116.72, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(C(C)C)cc3)n2)cc1
InChIKey: JKYIDDAAYUDZCN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 413.48, ALogP 4.71, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCCC(=O)O)cc12
InChIKey: YLNRUNQIGCWITL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 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 339.46, ALogP 4.7, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CN3CC(C(=O)O)C3)sc12
InChIKey: NRMSYCGUYUEQRF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 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 351.47, ALogP 4.65, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]c(-c4cccnc4)c(C#N)c3c2c1
InChIKey: SMVHCOBBHAPLPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 2.95, HBA 4, HBD 2, PSA 94.56, QED 0.59
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C\CCO2
InChIKey: RENCCYNTJOPRRX-IHWYPQMZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.6, ALogP 3.5, HBA 9, HBD 2, PSA 122.11, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C
InChIKey: FLMYJFDSFOGONQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 444.54, ALogP 4.2, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIKey: GKGFCNRTUWRREZ-SANMLTNESA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 630.57, ALogP 5.66, HBA 7, HBD 2, PSA 112.13, QED 0.17
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: BACUCWJTACXWGE-WUXMJOGZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 4.28, HBA 2, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1
InChIKey: LEEAQXLPUJRMOE-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 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 510.01, ALogP 5, HBA 5, HBD 3, PSA 90.7, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2OC)CC1
InChIKey: MVKCVVYZSTWNJF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 424.5, ALogP 1.56, HBA 7, HBD 1, PSA 74.35, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccccc1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: NKRHFMHDJJWWDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.55, ALogP 4.04, HBA 7, HBD 2, PSA 78.32, QED 0.43
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCc3ccc(C(=O)O)cc3)cc12
InChIKey: YJFVBILVDPNENV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 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 401.53, ALogP 6.12, HBA 3, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCCC3)cc2O)cc1
InChIKey: SSETWJPTZUHDKB-MDWZMJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.47, ALogP 4.34, HBA 5, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): Clc1c(OC2CCc3ccccc3C2)ccn2c(CC3CC3)nnc12
InChIKey: SDRIEHGRECQMCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.85, ALogP 4.27, HBA 4, HBD 0, PSA 39.42, QED 0.7
Compound (SMILES): NC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIKey: FHIOWMHWEJSEAR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 376.48, ALogP 4.22, HBA 4, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): C=CCOc1ccc(CCC(=O)CC(O)CCCCC)cc1OC
InChIKey: GHCMLPJJIZHJBB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 = 56270 nM (pChEMBL 4.25)
Descriptors: MW 334.46, ALogP 4.09, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC[C@H](C)N1C(=O)C2(CC2)c2cnc(Nc3cccnc3)nc21
InChIKey: UGOCOZWRKDINEH-NSHDSACASA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.37, ALogP 2.79, HBA 5, HBD 1, PSA 71.01, QED 0.94
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)c1ccccc1O
InChIKey: YUTZFPKZMDCHLV-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA using PAMCA as substrate preincubated for 30 mins followed by substrate addition measured every 3 mins for 2.5 hrs by fluorescence HTS method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.54, ALogP 6.21, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1O
InChIKey: YWQQOMZWDINTLN-CXUHLZMHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 271.28, ALogP 1.56, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3c[nH]c4ccccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ZRVZATYGLCRTSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.43, ALogP 5.67, HBA 5, HBD 1, PSA 63.15, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: LIOZYIKAHRMYSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 81760 nM (pChEMBL 4.090000152587891)
Descriptors: MW 323.78, ALogP 2.68, HBA 4, HBD 1, PSA 71, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2c2ccccc2OC(F)F)cc1
InChIKey: KFXGWBBGGVAWMD-PMACEKPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 444.46, ALogP 3.81, HBA 4, HBD 1, PSA 89.7, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccncc1)c1c[nH]c2ccccc12
InChIKey: BTRXIJCDFXCYMC-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.63, HBA 2, HBD 1, PSA 52.47, QED 0.7
Compound (SMILES): CN(C)CCSc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: LYKPPCGHCCFWMF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 = 17750 nM (pChEMBL 4.75)
Descriptors: MW 334.45, ALogP 3.98, HBA 5, HBD 0, PSA 41.91, QED 0.32
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIKey: UIFOPKVZWRVGEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase by Ellman's method
Measurement: IC50 = 99610 nM (pChEMBL 4)
Descriptors: MW 375.32, ALogP 3.18, HBA 4, HBD 1, PSA 71, QED 0.65
Compound (SMILES): Clc1cccc(COc2ccn3c(CC4CC4)nnc3c2Cl)c1
InChIKey: JWASUIOXPVZCDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.23, ALogP 4.57, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C(C)N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NKBTWLQKWYNUFU-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 539.06, ALogP 4.33, HBA 6, HBD 4, PSA 116.72, QED 0.35
Compound (SMILES): CCN(CC)CCN(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: LAWUZULWVPIZEA-PCLIKHOPSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 512.6, ALogP 2.55, HBA 10, HBD 0, PSA 140.45, QED 0.22
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: RUMMIJCTDPJGKB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.47, ALogP 4.21, HBA 8, HBD 1, PSA 115.84, QED 0.28
Compound (SMILES): FC(F)(F)c1c(OCC(F)(F)c2ccccc2)ccn2c(CC3CC3)nnc12
InChIKey: JFLIRSQDAYXCSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 397.35, ALogP 4.87, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): CCCCCC(CC(=O)CCc1ccc(OC)c(OC)c1)OC
InChIKey: IZEIPXBCPYUZCX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.45, ALogP 4.19, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)[C@H](O)c1ccccc1
InChIKey: BAWUCSRMKAXHIP-JOCHJYFZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA using PAMCA as substrate preincubated for 30 mins followed by substrate addition measured every 3 mins for 2.5 hrs by fluorescence HTS method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.57, ALogP 5.93, HBA 2, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Br)cc4)n3n2)cc1
InChIKey: PXRRFERRRLQTTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9695 nM (pChEMBL 5.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 438.51, ALogP 3.22, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCOCC3)cc2OC(=O)N2CCOCC2)cc1
InChIKey: KWVXBDUWISSBEE-BJMVGYQFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 58010 nM (pChEMBL 4.239999771118164)
Descriptors: MW 509.56, ALogP 3.31, HBA 8, HBD 0, PSA 97.85, QED 0.43
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](CC)c2ccccc2)C(=O)OC)cc1
InChIKey: WYYVXRVPPPPZTI-AMHZRHSASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 411.54, ALogP 5.03, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): Cc1cccc(-c2cccc3cc(CNCCCC(=O)O)sc23)c1
InChIKey: SHVMBRVYEJSEHX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 339.46, ALogP 4.83, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3nc4ccccc4s3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: VYAFRFWCZFARDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 515.47, ALogP 5.8, HBA 7, HBD 0, PSA 60.25, QED 0.29
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PCAKINKSZLIGQG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 4.21, HBA 8, HBD 1, PSA 115.84, QED 0.28
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: BPBJURKFWJXNTD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A 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): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(Cl)cc3)n2)cc1
InChIKey: GPQPIISZHANVSM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.85, ALogP 4.24, HBA 6, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)cc1
InChIKey: LPJIGUIJJBQRTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 469.55, ALogP 4.37, HBA 7, HBD 3, PSA 98.41, QED 0.35
Compound (SMILES): CN(Cc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VSPKBGAMPVYLDO-VULFUBBASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3C(F)(F)F)CC2)c2ccc(F)cc21
InChIKey: QAMHMSCCXIMHAG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 450.44, ALogP 2.7, HBA 5, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): COC(=O)Cc1c(C)n(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c2ccc(OC)cc12
InChIKey: QOLVKRURYSCNMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 533.63, ALogP 4.44, HBA 9, HBD 2, PSA 120.5, QED 0.11
Compound (SMILES): CC(C)N1C(=O)C(C)(C)c2cnc(Nc3ccccc3)nc21
InChIKey: OPMPTGPFRJVKIH-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.37, ALogP 3.25, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: POPGMXCMNWFNGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.98, ALogP 4.35, HBA 5, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: HUXHBEGYQBJFSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 459.38, ALogP 4.13, HBA 6, HBD 0, PSA 50.6, QED 0.5
Compound (SMILES): CN(CCN1CCCCC1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: KJKKEUXQKMRBSJ-YZSQISJMSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 524.61, ALogP 2.69, HBA 10, HBD 0, PSA 140.45, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCCCNc4c5c(nc6ccccc46)CCCC5)CC3)cccc21
InChIKey: INTOYXAUMDZZCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 621.85, ALogP 7.1, HBA 7, HBD 1, PSA 70.47, QED 0.16
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCCCCC(=O)O)cc12
InChIKey: YXAAIEGNYITBQQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.51, ALogP 5.48, HBA 3, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCC(=O)N[C@@H](Cc1cccnc1)C(N)=O
InChIKey: XGHVEMYLAAVDDT-VWLOTQADSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 613.57, ALogP 4.91, HBA 8, HBD 2, PSA 125.02, QED 0.19
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccccc2)C(=O)OC)cc1
InChIKey: UHIGBJXIBGOGHP-IVAFLUGOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.49, ALogP 4.07, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNc3ccc(CC(=O)O)cc3)sc12
InChIKey: RNHYCLDILVZJFD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.53, ALogP 6.37, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CC(C)c1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: MXAZLROUYJXEEN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.45, ALogP 5.72, HBA 5, HBD 1, PSA 72.7, QED 0.42
Compound (SMILES): Nc1ncnc2c1nc(SCCC(=O)NCCc1cccc(Br)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HYXGFAWQYNUPTC-AEVYOOLXSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phosphate dehydrogenase coupled enzyme based spectrophotometric method
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 553.44, ALogP 0.62, HBA 11, HBD 5, PSA 168.64, QED 0.24
Compound (SMILES): O=c1ccc(OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UEYSAAKMSNXWEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 527.37, ALogP 5.15, HBA 6, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1OC
InChIKey: UPXRCTDWVJRHGL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 91.16, QED 0.53
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)C(C)C2CCCCC2)C(=O)OC)cc1
InChIKey: PCKSWTKHTHJUTP-RWWKDMOOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.56, ALogP 5.05, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCC(N)C(=O)O)sc12
InChIKey: JWSRNECCLVFGPX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.48, ALogP 3.63, HBA 4, HBD 3, PSA 75.35, QED 0.61
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3)cc2NC(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1
InChIKey: GHGXZZPYSYWLSZ-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 = 197.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.46, ALogP 3.8, HBA 6, HBD 1, PSA 91.61, QED 0.48
Compound (SMILES): CN1C(=O)C(C)(C)c2cnc(Nc3cccc(N4CCNCC4)c3)nc21
InChIKey: NOWNKIPQIIFCSU-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 352.44, ALogP 1.88, HBA 6, HBD 2, PSA 73.39, QED 0.88
Compound (SMILES): CN(C)CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MXOGXVOOBVIVJW-YDZHTSKRSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.52, ALogP 1.74, HBA 10, HBD 1, PSA 149.24, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)C4)CC3)cccc21
InChIKey: INJXDTSZGYICFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.74, ALogP 3.86, HBA 7, HBD 1, PSA 60.82, QED 0.35
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HVMNEZGNJGWWQS-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P61964
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.98, ALogP 4.62, HBA 5, HBD 3, PSA 87.62, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC(=O)NCCCC[C@H](N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: ZXOOBFQUCUUFRA-AJNGGQMLSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotin labelled VEGF165 binding to rat recombinant NRP-1/Fc chimeric protein incubated for overnight by competitive ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP -2.69, HBA 7, HBD 8, PSA 232.83, QED 0.1
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XBBUUJFXNIINRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
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-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human His6-tagged SIRT3 (101 to 399 residues) expressed in Escherichia coli assessed as inhibition of H2N-HK-[epsilonN-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by reversed-phase C18 HPLC analysis
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 695.6, ALogP -0.72, HBA 7, HBD 7, PSA 217.69, QED 0.04
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(F)cc1
InChIKey: MMVBABLKLWKZPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 91060 nM (pChEMBL 4.039999961853027)
Descriptors: MW 387.46, ALogP 4.78, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3OCc3ccccc3)CC2)c2ccc(Cl)cc21
InChIKey: DRRXDXZREZDTGB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 505.02, ALogP 3.77, HBA 6, HBD 1, PSA 65.12, QED 0.45
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: LTNIBSBDECLTDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum 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): CC1(C)C(=O)N([C@H](c2ccccc2)C(F)F)c2nc(Nc3ccccc3)ncc21
InChIKey: HUHRXBBSMSZINZ-QGZVFWFLSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 2564 nM (pChEMBL 5.590000152587891)
Descriptors: MW 394.43, ALogP 4.85, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)C(=O)NCCCOc2c(CCSC)c(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GKZLWQDVQLAYJR-LJAQVGFWSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 656.64, ALogP 5.79, HBA 8, HBD 2, PSA 107.37, QED 0.16
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CC(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: QOLSGBASXRXNIO-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 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 552.09, ALogP 6.03, HBA 5, HBD 3, PSA 90.7, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c(Cl)c(C)c1F
InChIKey: LIHRXRADZIXZEX-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 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 495.99, ALogP 4.81, HBA 5, HBD 2, PSA 77.57, QED 0.53