lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2OC(F)(F)F)c1
InChIKey: FYIURXKHQHFZAH-XADRRFQNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.51, ALogP 7.43, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): O=c1ccc(OCCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: UTRVZYIOIFYJIT-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 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 545.44, ALogP 6.25, HBA 7, HBD 0, PSA 73.39, QED 0.23
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1
InChIKey: XQZCDMHOPAXVJP-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 383.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: UOIVPYZJPYWZDB-QKDODKLFSA-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 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 734.95, ALogP 1.25, HBA 10, HBD 7, PSA 230.58, QED 0.06
Compound (SMILES): CN(CCc1cccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: WDTIVBPVYKJXBJ-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): CCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: BCIWKKMTBRYQJU-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 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): Cc1nc(OCCCCCN2CCN(c3ccccc3)CC2)c2ccccc2n1
InChIKey: VHSHFMLUPGDBON-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 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 390.53, ALogP 4.31, HBA 5, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCc3ccc(C(=O)O)cc3)sc12
InChIKey: UFRROIBRJQDNPO-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): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1ccc(F)cc1)NS(C)(=O)=O
InChIKey: YZBFCVVTZMJWLK-MHZLTWQESA-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 680.66, ALogP 5.33, HBA 8, HBD 2, PSA 115.21, QED 0.16
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc(C#N)cc2)C(=O)OC)cc1
InChIKey: MCYNFUYXISWWRG-IRCUZVAFSA-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 408.5, ALogP 3.95, HBA 5, HBD 1, PSA 88.42, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LCQDOKHKNORMTQ-VJLAFVORSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRPa from human recombinant CGRP receptor expressed in CHO cells measured after 90 mins by scintillation counting method
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 3418.89
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C2=CCCC2(C)C)c1
InChIKey: WTTTUVQKBWSSEH-BSXJZHEVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 540.68, ALogP 8.74, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: TUYDDIWQXWTNSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of PF-06422899 binding to EGFR in human A431 cells after 1 hr by gel-based ABPP assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 372.79, ALogP 4.3, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CN(CCc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VWPPTJMNNYKWGI-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): CCN1C(=O)C(C)(C)c2cnc(Nc3ccccc3)nc21
InChIKey: GPKQTDNLUOWUMN-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.35, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): N#Cc1cc2ccccc2c2[nH]c3ccccc3c12
InChIKey: LKAJNNCDRHAKRS-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 242.28, ALogP 4.35, HBA 1, HBD 1, PSA 39.58, QED 0.49
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IUHLOLZVDWRWFT-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 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.98, ALogP 4.35, HBA 5, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3cccnc3)ncc21
InChIKey: MSSPNGWPXHMXFZ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in HEK293T cells coexpressing tau protein assessed as reduction in tau phosphorylation at Ser262 residues by AlphaLisa assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 337.43, ALogP 3.57, HBA 5, HBD 1, PSA 71.01, QED 0.93
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNCC(C)C(=O)O)cc12
InChIKey: NVUYHNVPVWAXFL-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 353.49, ALogP 4.94, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): Cc1cc(N)nc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCO2
InChIKey: QLDMRELKHSVKDE-NSCUHMNNSA-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 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 513.6, ALogP 3.5, HBA 9, HBD 2, PSA 122.11, QED 0.39
Compound (SMILES): O=C(O)CCCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: QGXDQDJOTGQUGW-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 389.52, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(Cl)c1
InChIKey: JOQJXCCHSGZUTC-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 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 500.93, ALogP 4.95, HBA 7, HBD 0, PSA 73.39, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MZVXIBANHYWBKM-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 513.62, ALogP 3.07, HBA 7, HBD 4, PSA 156.41, QED 0.17
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccc(N3CCN(CCCN(C)C)CC3)cc1)C2=O
InChIKey: VYYQRWHUVXYNKU-XLNRJJMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellmans method
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.57, ALogP 3.59, HBA 5, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCCC=CCCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
InChIKey: MWULFOCTLISUDK-SLAXOHTASA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of FITC-betaA-DIIRNIARHLAQVGDSMRSI-NH2 binding to recombinant human Bcl2A1 (1 to 152 residues) BH3 binding site expressed in Escherichia coli measured after 2 hrs by fluorescence polarization assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 2601.01
Compound (SMILES): O=C(O)CCCCNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1
InChIKey: DOOZBFNXMHQNIG-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.52, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccc(Cl)cc2Cl)CC1
InChIKey: OIZDZCIOFFRQRD-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 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 447.37, ALogP 3.15, HBA 5, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): O=C(O)C1CN(Cc2cc3cccc(-c4ccc5ccccc5c4)c3s2)C1
InChIKey: GJSYNURNVITNAX-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 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.48, ALogP 5.24, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): N#Cc1cc2ncccc2c2[nH]c3ccccc3c12
InChIKey: VOQLQOPHHSWZBQ-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 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COc2cccc(C(=O)O)c2O)[C@H](O)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: YRACBMDJPWWWRJ-ZHJPDNKRSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase using thymidine as substrate preincubated for 30 mins followed substrate addition measured up to 30 mins
Measurement: IC50 = 65450 nM (pChEMBL 4.179999828338623)
Descriptors: MW 542.49, ALogP 1.42, HBA 11, HBD 6, PSA 192.44, QED 0.21
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(F)cc1C(F)(F)F
InChIKey: WBLAAOYAEKZCRC-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 = 49540 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.46, ALogP 5.8, HBA 3, HBD 2, PSA 53.49, QED 0.39
Compound (SMILES): Clc1c(OCc2ccc3ccccc3c2)ccn2c(CC3CC3)nnc12
InChIKey: HKCWMFRSAOXRPW-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 363.85, ALogP 5.07, HBA 4, HBD 0, PSA 39.42, QED 0.5
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(O)cc3)n2)cc1
InChIKey: VZJNOIQBYQXEEZ-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 399.45, ALogP 4.24, HBA 6, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): O=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ncc(-c2cccnc2)[nH]1
InChIKey: CMQPYONNUSPDRN-IBGZPJMESA-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 = 2432 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.43, ALogP 3.61, HBA 4, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): c1ccc2nc3c(nc2c1)c(NCCN1CCOCC1)nc1ccccc13
InChIKey: MIECWVMFHGJELX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.08, HBA 6, HBD 1, PSA 63.17, QED 0.45
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC(=O)N(C)C)c1
InChIKey: CGPWXPODMDXJEA-NTEUORMPSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 3.77, HBA 6, HBD 0, PSA 79.39, QED 0.52
Compound (SMILES): O=C(O)C1CN(Cc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)C1
InChIKey: PQTJBCHIJUZFPZ-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 373.48, ALogP 5.24, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCSCc1ccccc1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: UCIQKROHTQLJTD-ZDCRTTOTSA-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 = 57700 nM (pChEMBL 4.239999771118164)
Descriptors: MW 748, ALogP 2.34, HBA 8, HBD 7, PSA 217.69, QED 0.06
Compound (SMILES): Cc1ccc(-n2nc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2=O)cc1
InChIKey: OOFUYMWCXSZCMQ-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 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 462.53, ALogP 4.47, HBA 7, HBD 0, PSA 73.39, QED 0.38
Compound (SMILES): CC1(C)CC2CC(C)(CN2c2ncnc3[nH]cnc23)C1
InChIKey: JWPIQIKLBJGZHZ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of DsRed-fused MTH1 (unknown origin) expressed in HEK293T cells using 8-oxo-dGTP as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.37, ALogP 2.76, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc(CNC(=O)C3=Cc4ccccc4OC3)[nH]2)cc1
InChIKey: PSPXFDPQZZDHAA-UHFFFAOYSA-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 = 2537 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.4, ALogP 3.18, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccc(Cl)cc3Cl)CC2)c2ccccc21
InChIKey: QMCGOKSGNMSXLG-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 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 433.34, ALogP 2.85, HBA 5, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIKey: XYDVHKCVOMGRSY-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 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 266.37, ALogP 3.98, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CN(C)CCCCNc1nc2ccccc2c2nc3ccccc3nc12
InChIKey: YPHZZINXXQJVGW-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 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 345.45, ALogP 4.08, HBA 5, HBD 1, PSA 53.94, QED 0.32
Compound (SMILES): COc1ccc(-c2cnc(CNC(=O)C3=Cc4cccc(OC)c4OC3)[nH]2)cc1
InChIKey: BRBJSZIHUVWDAJ-UHFFFAOYSA-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 = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 391.43, ALogP 3.19, HBA 5, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIKey: YDYOZLWYBAEKHN-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 557.76, ALogP 4.25, HBA 7, HBD 1, PSA 60.82, QED 0.33
Compound (SMILES): O=C(O)CCCCNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1
InChIKey: BAJHFEOPASJFRJ-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 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.52, ALogP 6.07, HBA 3, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2[C@H](OC)C(C)(C)C)c1
InChIKey: PTCZSOCIYQRSGB-XHPKOSCESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 546.68, ALogP 8.27, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(C(F)(F)F)cc1
InChIKey: ARKAWIUZGYLJJK-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 = 84380 nM (pChEMBL 4.070000171661377)
Descriptors: MW 437.47, ALogP 5.66, HBA 3, HBD 2, PSA 53.49, QED 0.52
Compound (SMILES): CN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: VZUIUZAIADXPHJ-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.53, ALogP 2.8, HBA 10, HBD 0, PSA 150.1, QED 0.2
Compound (SMILES): Fc1ccc(C2CC2COc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1
InChIKey: CJOZVJDWVZKYBU-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 405.4, ALogP 5.02, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): CCCCC/C=C/CCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: LDOLPUAXOMUBJT-BQYQJAHWSA-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 = 45610 nM (pChEMBL 4.340000152587891)
Descriptors: MW 348.48, ALogP 4.57, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CC1(C)C(=O)N(C2CCCC2)c2nc(Nc3ccccc3)ncc21
InChIKey: GXSANKZSPSXBEN-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 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 322.41, ALogP 3.79, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COc1ccc2[nH]c3c4ccncc4cc(C#N)c3c2c1
InChIKey: PAHHKMMVQJCPJI-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCOc2cc(-c3ccccc3)ncn2)CC1
InChIKey: ONVWCQMGUMBDFG-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 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 446.6, ALogP 4.91, HBA 6, HBD 0, PSA 50.72, QED 0.39
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CN3CC(C(=O)O)C3)cc12
InChIKey: QQCYMYMAUGGCIK-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): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)O)cc1
InChIKey: UPRGIWXDKNCGLI-HBRZWPCVSA-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 383.49, ALogP 4.55, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIKey: ZOFSEEJXNLTOSW-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 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.51, ALogP 4.87, HBA 5, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): Cc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: NUIFHMPTQLPLND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly (Glu:Tyr) as substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.49, ALogP 4.02, HBA 6, HBD 2, PSA 56.32, QED 0.7
Compound (SMILES): CN(C)CCn1c(=O)c2nc3ccccc3nc2c2ccccc21
InChIKey: KWANYRIFRMPJNS-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 = 35650 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 2.66, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): O=C(O)Cc1cccc(NCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)c1
InChIKey: WIMAEVJHDYNDKS-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 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2NCCN)c1Cl
InChIKey: QIETXXKZXFWBCA-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 366.78, ALogP 3.32, HBA 5, HBD 3, PSA 110.29, QED 0.54
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UVJQEKJPAVSBTA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: LFADBPDMADBCBT-KPKJPENVSA-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 = 32620 nM (pChEMBL 4.489999771118164)
Descriptors: MW 354.41, ALogP 3.41, HBA 5, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KDRPKUCDDNAHNC-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.57, ALogP 2.29, HBA 7, HBD 4, PSA 156.41, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-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 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3ccccc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: QUKOYTZXZFZYPT-JTHBVZDNSA-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 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.53, ALogP 3.23, HBA 6, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)c1Cl
InChIKey: TWDNCVYJWJBLGG-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 486.91, ALogP 5.41, HBA 5, HBD 1, PSA 78.72, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OC
InChIKey: YFCMLCZAQFTXEH-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 460.54, ALogP 3.9, HBA 8, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccccc3c12
InChIKey: DCPBIOSSTDLFHO-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.27, ALogP 3.74, HBA 2, HBD 1, PSA 52.47, QED 0.51
Compound (SMILES): CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: AZFCJJCBSCGMNW-UMXAJHKLSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of wild type eXact-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in microtubule-stimulated ATPase activity preincubated for 15 mins followed by microtubule addition in the presence of ATP after 6 mins by malachite green method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 435.61, ALogP 5.31, HBA 3, HBD 2, PSA 62.32, QED 0.64
Compound (SMILES): CC[C@@H](C)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: UDNQMFNBJNHRST-LLVKDONJSA-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 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.39, ALogP 3.04, HBA 5, HBD 1, PSA 71.01, QED 0.94
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)[C@@H](O)c1ccccc1
InChIKey: BAWUCSRMKAXHIP-QFIPXVFZSA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 361.57, ALogP 5.93, HBA 2, HBD 2, PSA 49.33, QED 0.36
Compound (SMILES): O=C(CCc1nc2ccccc2s1)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1
InChIKey: JGNVAVQZDSOAGO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 432.52, ALogP 4.33, HBA 5, HBD 0, PSA 58.98, QED 0.47
Compound (SMILES): O=C(c1cc(-c2cnn[nH]2)ccn1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: ZYVZPBJHFQQGEH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX-mediated LPA release in human plasma after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.5, ALogP 2.43, HBA 7, HBD 2, PSA 112.58, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2C[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SPZGUHBBLQAPQA-JWIUVKOKSA-N
Target: Inosine-adenosine-guanosine-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: O15727
Assay: Inhibition of Trypanosoma brucei brucei inosine-adenosine-guanosine nucleoside hydrolase expressed in Escherichia coli
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 280.29, ALogP -2.54, HBA 9, HBD 5, PSA 142.34, QED 0.41
Compound (SMILES): OC[C@H]1N[C@@H](Cn2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDNPJEMLQRXALS-JWIUVKOKSA-N
Target: Inosine-adenosine-guanosine-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: O15727
Assay: Inhibition of Trypanosoma brucei brucei inosine-adenosine-guanosine nucleoside hydrolase expressed in Escherichia coli
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 281.27, ALogP -2.41, HBA 9, HBD 5, PSA 136.55, QED 0.42
Compound (SMILES): Nc1nc(O)c2ncn(C[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JKJZEOAROIEHPY-UGSJSWHKSA-N
Target: Inosine-adenosine-guanosine-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: O15727
Assay: Inhibition of Trypanosoma brucei brucei inosine-adenosine-guanosine nucleoside hydrolase expressed in Escherichia coli
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 296.29, ALogP -2.83, HBA 10, HBD 6, PSA 162.57, QED 0.35
Compound (SMILES): Nc1ncnc2c1N=CC2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FPUDHSLOMSUPIB-PFLDWWEXSA-N
Target: Inosine-adenosine-guanosine-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: O15727
Assay: Inhibition of Trypanosoma brucei brucei inosine-adenosine-guanosine nucleoside hydrolase expressed in Escherichia coli
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 265.27, ALogP -2.09, HBA 8, HBD 5, PSA 136.88, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIKey: MSSFKFFUKSRZMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cytoplasmic GST-tagged human recombinant EGFR L858R mutant expressed in baculovirus system by z-lyte assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 353.79, ALogP 4.57, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: FXBZFJKNCKCNHB-ZROIWOOFSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 332.43, ALogP 2.83, HBA 4, HBD 2, PSA 64.01, QED 0.64
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: ISAIKWSYKJAIMB-RAXLEYEMSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.43, ALogP 2.83, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: XQNWEBDHUKPBFV-LGMDPLHJSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.5, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: SZKUWDYXQPVNPJ-ZROIWOOFSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 326.38, ALogP 2.7, HBA 4, HBD 2, PSA 64.01, QED 0.66
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: FTDRGUWUBSRADZ-RAXLEYEMSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.38, ALogP 2.7, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: SNLSECHWCVRZKP-LGMDPLHJSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.45, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3O)N(C)C2=S)cc1
InChIKey: KWRHTPOCHZBICN-DHDCSXOGSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 340.4, ALogP 3.01, HBA 4, HBD 2, PSA 64.01, QED 0.65
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3cccc(O)c3O)N(C)C2=S)cc1
InChIKey: AZQDQHWHAOSFQR-UVTDQMKNSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 340.4, ALogP 3.01, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)cc1
InChIKey: UCKIYPMIZUXCBG-AQTBWJFISA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 351.48, ALogP 3.67, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CCc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3O)N(C)C2=S)cc1
InChIKey: QHCPNUKETAPXBT-YBEGLDIGSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.43, ALogP 3.26, HBA 4, HBD 2, PSA 64.01, QED 0.65
Compound (SMILES): CCc1ccc(N2C(=O)/C(=C/c3cccc(O)c3O)N(C)C2=S)cc1
InChIKey: MGHDQIPRNJXVBF-PTNGSMBKSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 354.43, ALogP 3.26, HBA 4, HBD 2, PSA 64.01, QED 0.5
Compound (SMILES): CCc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)cc1
InChIKey: FEQBFJABEFHTOQ-RGEXLXHISA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.5, ALogP 3.92, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): CN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: OPIOXTZPSHBWQK-AUWJEWJLSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 360.82, ALogP 3.36, HBA 4, HBD 2, PSA 64.01, QED 0.63
Compound (SMILES): CN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: XTVJALVBRJQVFU-JYRVWZFOSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 360.82, ALogP 3.36, HBA 4, HBD 2, PSA 64.01, QED 0.49
Compound (SMILES): CN1C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: CLPDZGRIJGBFCH-BOPFTXTBSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.89, ALogP 4.01, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1ccc(O)cc1O
InChIKey: MJJSYWVUFGCDIG-YVLHZVERSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 366.44, ALogP 3.19, HBA 4, HBD 2, PSA 64.01, QED 0.63
Compound (SMILES): CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1cccc(O)c1O
InChIKey: KBHZRINWVIYNJU-WJDWOHSUSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 366.44, ALogP 3.19, HBA 4, HBD 2, PSA 64.01, QED 0.49
Compound (SMILES): CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: IGOQOEGCEZNIHE-MOSHPQCFSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 expressed in Drosophila DUOX knockdown model assessed as decrease in ROS production by lucigenin chemiluminescence assay
Measurement: Ki = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.51, ALogP 3.85, HBA 3, HBD 0, PSA 26.79, QED 0.6