lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O
InChIKey: JIUSOWINZLFYPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 543.55, ALogP 3.64, HBA 8, HBD 1, PSA 110.81, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(-c2cc(C#N)c(NCc3cccs3)n3cnnc23)cc1
InChIKey: QDRSIWHHOZUJJR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.5, ALogP 4, HBA 7, HBD 1, PSA 69.25, QED 0.54
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3cccc([N+](=O)[O-])c3)n2)c1
InChIKey: XSJNRWDVBNSPLV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CCCOC2)cc1F
InChIKey: ZKWDXPWWNHFPCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.88, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(O)CC2)n1
InChIKey: LVNCLSYCKRUBJV-JOCHJYFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 408.51, ALogP 3.03, HBA 8, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCCN(C)[C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)cc12
InChIKey: XASXTBSHBDYHAT-JOCHJYFZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 646.22, ALogP 5.43, HBA 8, HBD 4, PSA 131.17, QED 0.15
Compound (SMILES): c1ccc(CCN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JIGXAAPWYHURHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 466.63, ALogP 4.1, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)N/C(=N/C#N)N1
InChIKey: SLPCFBWRZQJGSS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 288.31, ALogP 1.58, HBA 5, HBD 2, PSA 99.65, QED 0.65
Compound (SMILES): CN(CCC(C)(C)C)C(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIKey: UEUBKEGJJCLOON-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.5, ALogP 4.74, HBA 2, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C(C)=C(C(=O)NCCCCN1CCN(c3ccccc3F)CC1)C2
InChIKey: PMLIXGHEIFJDMD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 467.59, ALogP 3.89, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DSHRBSWJIMDIHI-QRKBBRQHSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1262.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC[C@]314
InChIKey: DHDDWRYGDMQUHO-JKKCREDMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 644.67, ALogP 4.39, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XWRUUTNWJFLIIN-AIICNPOKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1838.24
Compound (SMILES): CCCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: FRDPFWIWVHVESC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.65, ALogP 6.29, HBA 6, HBD 2, PSA 92.15, QED 0.31
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(Br)cc24)CCN(C)C3)cc1Cl
InChIKey: UMTRDSJALRKNQI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 446.78, ALogP 5.26, HBA 4, HBD 1, PSA 37.39, QED 0.59
Compound (SMILES): COc1ccc(CNc2nc(NC(C)C)nc3ccccc23)cc1OC
InChIKey: DWVMMOWLQGQFHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.44, ALogP 4.08, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: KGSMAQDQDNLDJR-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 449.32, ALogP 4.65, HBA 3, HBD 1, PSA 72.63, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC(CC1C=CN(Cc3ccccc3C)C=C1C(C)=O)C2=O
InChIKey: DNSZEYFLEJCSEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 4.87, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)n(C(=O)NCCCCc2ccccc2)c2ccccc21
InChIKey: CGDHJOGCDLXXTJ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.6, ALogP 4.96, HBA 5, HBD 2, PSA 85.13, QED 0.31
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H](CC)N1C(=O)OC(C)(C)C
InChIKey: HWTKXCCKLGEHIN-PMOLBWCYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.55, ALogP 7.25, HBA 4, HBD 0, PSA 59.08, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)CC1
InChIKey: JCYQNPLHYOAPCP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.62, ALogP 4.15, HBA 6, HBD 2, PSA 97.13, QED 0.4
Compound (SMILES): CCC[C@@H]1CCC[C@@]2(N=C3N[C@]4(CCC=C[C@H](CC)O4)C[C@@H]4CC[C@H]([C@@H]2C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)N34)O1
InChIKey: LDQYXNMVJZJSGN-FWMIPWGJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacemet of [125I]-alphaBgt from human alpha7 nAChR expressed in rat GH4C1 cells preincubated for 2 to 3 hrs followed by [125I]-alphaBgt addition measured after 5 mins
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 813.23, ALogP 8.63, HBA 10, HBD 3, PSA 144.74, QED 0.04
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccs3)cc2c1C
InChIKey: ZASLHZIJOQFJDQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 365.43, ALogP 3.78, HBA 6, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccc(Cl)cc4)[nH]n3)c2cc1OC
InChIKey: XFVUOVJZXXGWDV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human GST-fused DYRK1A expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.43, HBA 6, HBD 2, PSA 84.95, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2ccsn2)cc2ccccc21)NCc1ccccn1
InChIKey: RKGGNRKEAHCEBE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): c1ccc(-c2cccc3nc(-c4cccnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: KDLSWZNQOKCOMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 5.37, HBA 5, HBD 1, PSA 63.59, QED 0.44
Compound (SMILES): CCCOc1cncc2nnc(-c3cnn(C)c3-c3ccc(OC)cc3)n12
InChIKey: AROOUARGNSNYHD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 108.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.41, ALogP 2.99, HBA 8, HBD 0, PSA 79.36, QED 0.52
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN1CCNCC1
InChIKey: HWUQJHZBLVVJKH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 460.65, ALogP 2.64, HBA 7, HBD 3, PSA 75.61, QED 0.33
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: RILVHGSNHHCBQW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.59, ALogP 4.35, HBA 8, HBD 4, PSA 120.09, QED 0.4
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)CC(NCc1ccco1)CC3
InChIKey: MKXSGAHCHRWYAK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.56, ALogP 4.9, HBA 6, HBD 1, PSA 60.06, QED 0.42
Compound (SMILES): COC(=O)C1=C(Nc2cncnc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: KMOQCJUVHSIAGZ-ACAGNQJTSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.33, ALogP 1.79, HBA 8, HBD 2, PSA 119.09, QED 0.41
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: GSOFRLKGIVKSOA-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.42, ALogP 3.59, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: GGROOSBUFJNXJU-LBQOOEJDSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 535.56, ALogP 0.06, HBA 9, HBD 7, PSA 208.7, QED 0.14
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: QNKQUFCBTREIGL-XSFVSMFZSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.53, ALogP 4.34, HBA 6, HBD 1, PSA 46.31, QED 0.62
Compound (SMILES): CC(C)[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: UYWYIJHDZITZPU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 398.58, ALogP 5.79, HBA 5, HBD 1, PSA 61.97, QED 0.44
Compound (SMILES): CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
InChIKey: ADGUVFJYVNRVPX-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 270.33, ALogP 4.42, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: IAYSRSZRQAAKQV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.45, ALogP 2.06, HBA 6, HBD 2, PSA 95.42, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: VUNQAEYHCFVXMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 403.51, ALogP 1.28, HBA 5, HBD 3, PSA 107.77, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: XNNXYZWOXGLGIN-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1045.41
Compound (SMILES): CC(C)[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1
InChIKey: AGMLFCMKGBGLQJ-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.54, ALogP 4.8, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCCCC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(Nc2ccc(Nc3nc(NC(=N)N)nc(N4C(N)=NC(=O)C4CCCC)n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OTIMERILYXPPHI-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 686.75, ALogP 0.59, HBA 16, HBD 10, PSA 342.58, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: WDLRTSLTGWUYMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7214 nM (pChEMBL 5.139999866485596)
Descriptors: MW 406.46, ALogP 2.4, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: PJJGNBWEEKOSAE-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 704.27, ALogP 3.45, HBA 7, HBD 4, PSA 162.49, QED 0.2
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@@H](O)C3)CCC[C@@H]21
InChIKey: BEWAPTMRQKYOSC-PXDUREFJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): CC1=CC(C)(C)NC(=S)N1c1cccc2cc(S(N)(=O)=O)ccc12
InChIKey: YDCORRJCDCCKPL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 361.49, ALogP 2.86, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): O=C(c1ccnc(F)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: DSSGEOKNTGYRDY-OWOJBTEDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of [3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.96, ALogP 5.72, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCOC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: KDJMQBSGHNZTQN-AWRGLXIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.45, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CNCCN1CCC(NCc2ccccc2)CC1
InChIKey: QZMUEZAQIMFCPQ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 247.39, ALogP 1.46, HBA 3, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): COc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: OANXOEXNBCTCLW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.23, ALogP 4.47, HBA 6, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)ccc1C
InChIKey: CJGAHYFMEDSRMU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.62, ALogP 6.81, HBA 6, HBD 3, PSA 119.56, QED 0.2
Compound (SMILES): Clc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: IMKGZLBHZCPKEC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 708.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505.12, ALogP 2.79, HBA 10, HBD 5, PSA 116.64, QED 0.2
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(Cl)cc43)nn2[C@H]2CCOC2)C1
InChIKey: NYOUQHHVBLJFPS-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481, ALogP 3.89, HBA 7, HBD 0, PSA 68.42, QED 0.57
Compound (SMILES): Cc1cc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2cc1C
InChIKey: LZSXQZIFFYYUIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 361.45, ALogP 1.94, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N1CCc2oc(-c3ccc(Br)cn3)nc2C1
InChIKey: DPQPKLNRKKTANP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 384.23, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-YZXASESUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1311.6
Compound (SMILES): CN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: ZHCCIJNKMYSLRS-DKVILZSDSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 788.91, ALogP 10.85, HBA 6, HBD 4, PSA 138.44, QED 0.12
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JMCLVXKBHPRUJU-ZQIDGUAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 594.54, ALogP 4.47, HBA 5, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)O)cc2Br)cccc1-c1ccccc1
InChIKey: QRXBPPWUGITQLE-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in PD-L1/PD1-Ig interaction preincubated with PD-L1 for 15 mins followed by addition of PD1-Ig measured after 15 mins by HTRF assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 494.43, ALogP 6.44, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(Cl)ccc2C1=O.[Br-]
InChIKey: IVQARBNRYZOHDC-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.92, ALogP 4.78, HBA 2, HBD 0, PSA 38.02, QED 0.45
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@H]1O
InChIKey: GMRQFYUYWCNGIN-PEJFXWBPSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish VDR LBD (156 to 453 residues) expressed in HEK293 EBNA cells harboring human CYP24-Tk-Luc plasmid assessed as induction of CYP24a1 gene after 18 hrs by dual-luciferase transcriptional reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): COc1ccc(-c2cn3cc(-c4ccccc4)nc(NC(=O)c4ccccc4)c3n2)cc1
InChIKey: HCXWEYBARNXDBL-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.47, ALogP 5.32, HBA 5, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1
InChIKey: AEEJSXSGYQCOBF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.93, ALogP 3.57, HBA 7, HBD 0, PSA 78.17, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BREPPEDWVZWXBC-HUUCEWRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 344.45, ALogP 4.45, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): O=C(O)CC(O)c1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: YINJYTOSIPSDQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.36, ALogP 4.39, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): C[C@@H](c1ccccc1)c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C
InChIKey: DNOHRINNWCXLGD-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.45, ALogP 2.74, HBA 9, HBD 1, PSA 113.22, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](Cc3ccc(O)c(O)c3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: GTBQPZIWPFRVEF-PWIZWCRZSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase-2alpha assessed as decrease in relaxation of supercoiled pBR322 DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1729.03
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SCc1ccccc1Cl)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FWDVFNKXZXRKHA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 564.15, ALogP 6.26, HBA 5, HBD 2, PSA 88.16, QED 0.3
Compound (SMILES): COc1ccccc1COc1ccccc1-c1nc2cccnc2o1
InChIKey: PBRVQORSQXPWPY-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 332.36, ALogP 4.48, HBA 5, HBD 0, PSA 57.38, QED 0.54
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CN5CCCCC5)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: GSXVVMUSIZPWMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 549.12, ALogP 6.84, HBA 5, HBD 2, PSA 83.38, QED 0.22
Compound (SMILES): Oc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: SJMFIMVIJACUEH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.37, ALogP 1.33, HBA 9, HBD 1, PSA 96.73, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: DOXKMYDRNUUBCX-SFHVURJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.88, ALogP 2.57, HBA 6, HBD 2, PSA 112.7, QED 0.57
Compound (SMILES): C=C1CC[C@@](C)(c2cc(Br)c(C)cc2O)[C@H]1C
InChIKey: MVAODKJBZLOXDH-XHDPSFHLSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 60 mins by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.22, ALogP 4.71, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2nc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cs2)c(=O)[nH]c1=S
InChIKey: FBNIGOQFNBAURR-QFIPXVFZSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 602.69, ALogP 4.35, HBA 8, HBD 4, PSA 154.38, QED 0.19
Compound (SMILES): O=c1ccc2ccc(-c3ccccn3)cc2o1
InChIKey: VMTJYSDSOGKAOR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.6
Compound (SMILES): CCc1c(-c2ccc3cn(C)nc3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: NDTDLTOCWHTJKO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 63300 nM (pChEMBL 4.198999881744385)
Descriptors: MW 344.42, ALogP 4.15, HBA 5, HBD 2, PSA 76.96, QED 0.59
Compound (SMILES): CON(C)C(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)OC(C)(C)C)CC4)ncnc23)cc1F
InChIKey: CIBLLHNRPZEQCU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 516.6, ALogP 4.91, HBA 8, HBD 0, PSA 94.09, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1
InChIKey: MPAKYDUYCIKGTK-SECBINFHSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 364.76, ALogP 4.17, HBA 5, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): Cc1ccc(-c2[nH]c(Cc3ccc(O)cc3)c3oc4ccccc4c(=O)c23)cc1
InChIKey: GAZUHRZBQHFGIK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 5.55, HBA 3, HBD 2, PSA 66.23, QED 0.43
Compound (SMILES): O=C(O)c1cccc(Nc2c(-c3cccc(O)c3)nc3cnccn23)c1
InChIKey: BKPMPSDRXIPBJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.35, ALogP 3.54, HBA 6, HBD 3, PSA 99.75, QED 0.52
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NN(C)CCN12
InChIKey: CKZWESXBMQBAAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 556.09, ALogP 4.82, HBA 10, HBD 2, PSA 112.05, QED 0.42
Compound (SMILES): CC(=O)NC1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIKey: VJWRGFIQVSUBPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 264.33, ALogP 0.88, HBA 3, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: KBXVKOKBQQLGIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.46, ALogP 3.43, HBA 7, HBD 0, PSA 82.67, QED 0.49
Compound (SMILES): CCCCCC1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: OHBLJCIAXBWHQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 19320 nM (pChEMBL 4.710000038146973)
Descriptors: MW 300.36, ALogP 3.59, HBA 4, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): CC1(c2ccc(/C=C/c3nn[nH]n3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: XTAIIHMALFWPCY-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 427.48, ALogP 4.54, HBA 5, HBD 2, PSA 77.93, QED 0.5
Compound (SMILES): COc1ccc(NC(=S)NCCN2CCCCC2)cc1
InChIKey: KBVZBGFTPBUXAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 293.44, ALogP 2.47, HBA 3, HBD 2, PSA 36.53, QED 0.82
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccc(Cl)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: WGADLKYPNRVFMR-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 596.44, ALogP 5.75, HBA 7, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: NSNXBTKWOFMCTD-DMTSSSCKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1475.79
Compound (SMILES): CCCCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: MROKTUUFAWVTEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.56, ALogP 3.78, HBA 7, HBD 1, PSA 62.75, QED 0.64
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1
InChIKey: WDHBIWMREWQMTD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 326.42, ALogP 3.88, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)NO)OC1=O
InChIKey: GSYOAHDSQYKHQW-KLPKNRISSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.64, ALogP 1.31, HBA 10, HBD 4, PSA 159.08, QED 0.19
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)c1C
InChIKey: INYBQMGULBHZEQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.84, ALogP 6.23, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): CNCCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: QKCPYJJSYKWGHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.43, ALogP 3.34, HBA 5, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)CC(C)(C)C)cc3)cc2)CC1
InChIKey: NVLQSOCYRQWYEF-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 437.63, ALogP 5.17, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCCn1c(Oc2ccc3[nH]ccc3c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: XXDULNLVFUDCAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.45, ALogP 4.46, HBA 5, HBD 2, PSA 88.59, QED 0.54