lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SZEIGOOXHBZFQI-DTKVIJPKSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to recombinant human NRP1 extracellular domain by SPR method
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 3489.07
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4onc(C)c4cc3C[C@@H](OC(C)=O)[C@@H]12
InChIKey: DLFCPNURUYPOSS-UGESXGAOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.46, ALogP 3.86, HBA 6, HBD 0, PSA 78.63, QED 0.73
Compound (SMILES): COc1cc(F)c(Nc2nccc(-c3cc(F)c(F)cc3OC)n2)cc1C(N)=O
InChIKey: NTMUINUAJVCMDH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 404.35, ALogP 3.42, HBA 6, HBD 2, PSA 99.36, QED 0.65
Compound (SMILES): CN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIKey: KPHQEEFTMCYNAX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 343.21, ALogP 2.33, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CCN1CCC(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: UQNXGQYESHUBBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 488.62, ALogP 5.33, HBA 8, HBD 1, PSA 84.65, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIKey: FDOOSMOLEPZSTB-MCOZSMFQSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.8, ALogP 1.42, HBA 9, HBD 3, PSA 131.62, QED 0.66
Compound (SMILES): CN(C)C1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: IUSDTSYNBYYVKP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 521.55, ALogP 4.25, HBA 8, HBD 2, PSA 90.79, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2cc(O)c3c(c2)O[C@H](c2ccc4c(c2)O[C@H](c2ccc(O)c(OC)c2)[C@@H](CO)O4)[C@@H](O)C3=O)ccc1O
InChIKey: ICNTXFDSGDATDA-DLQZJPMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli (DE3) incubated for overnight by Th-S fluorescence staining based UV-Vis spectrophotometer
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 658.61, ALogP 3.99, HBA 13, HBD 5, PSA 190.67, QED 0.1
Compound (SMILES): COc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc2c1
InChIKey: LTYICVOXPDVDMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.59, ALogP 3.18, HBA 6, HBD 0, PSA 103.6, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2)o1
InChIKey: XHHDBIHOBVBAIQ-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 375.45, ALogP 2.43, HBA 5, HBD 3, PSA 92.6, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: NCEOCJNOBUWLGC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.5, ALogP 4.51, HBA 4, HBD 1, PSA 50.26, QED 0.71
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NCC3CCCC3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: LDEOLBQKCRKMNH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.4, ALogP 6.25, HBA 4, HBD 3, PSA 79.04, QED 0.41
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1
InChIKey: MMLVKFZZQNHEFO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 503.83, ALogP 3.34, HBA 5, HBD 2, PSA 77.15, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)cc1
InChIKey: NXHMGNZPAPCSEW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.46, ALogP 2.68, HBA 9, HBD 3, PSA 156.81, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccn3)n2CCCC(=O)N/N=C/c2ccc(O)c(O)c2O)n(C)c1=O
InChIKey: RQUPOMTUDFQTHL-KKMKTNMSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 522.52, ALogP 0.49, HBA 13, HBD 5, PSA 188.89, QED 0.12
Compound (SMILES): Cn1ncc2c(NC(C)(C)c3ccc(C(F)(F)F)cc3)nc(Cl)nc21
InChIKey: DYMCMWGNKPVBTB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.78, ALogP 4.38, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): N#CCc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: WJCNWFPRVRWFCU-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 283.72, ALogP 3.24, HBA 2, HBD 2, PSA 72.44, QED 0.76
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)N3CCC(F)CC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: VPXCUAAVWXOZCN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.5, ALogP 3.98, HBA 6, HBD 0, PSA 70, QED 0.56
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC1CCN(CCN)CC1
InChIKey: CVIXLSYXBAQOHV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 474.68, ALogP 3.02, HBA 7, HBD 3, PSA 89.6, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1N(C)C2
InChIKey: DHFZCEJYHLOKBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.61, ALogP 5.48, HBA 9, HBD 3, PSA 126.94, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C1(CCCN3S(C)(=O)=O)CC1
InChIKey: XSOSNANQIPPCMQ-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 442.51, ALogP 4.19, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1O
InChIKey: NOLCRMFUYMSPID-LPYMAVHISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 442.48, ALogP 0.86, HBA 10, HBD 2, PSA 132.74, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(-c4nnn[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: HBYNVROWDDBBEU-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 >= 480 nM (pChEMBL 6.318999767303467)
Descriptors: MW 427.46, ALogP 3.52, HBA 6, HBD 1, PSA 104.98, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCc2ccccc2C1
InChIKey: OCPUEHQKXKEZJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.44, ALogP 3.68, HBA 6, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): C[C@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIKey: OSJXLDOVNXZNHD-LLVKDONJSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.36, ALogP 4.21, HBA 4, HBD 2, PSA 94.55, QED 0.64
Compound (SMILES): C/C(=C\CCP(=O)(NCC(=O)OC(C)C)Oc1ccc2ccccc2c1)CO
InChIKey: UZAJPIFIKQLZHC-REZTVBANSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 405.43, ALogP 4.28, HBA 5, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): CCOC(=O)N1CCc2nc(NC(=O)c3cc(Oc4ccc(C(=O)N5CCC5)cc4)cc(O[C@@H](C)COC)c3)sc2C1
InChIKey: VBAKJOSCGIWNTC-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 594.69, ALogP 4.96, HBA 9, HBD 1, PSA 119.53, QED 0.35
Compound (SMILES): O=C(NCCN1CCNCC1)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: MZPQEPLGTTYNNI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.55, ALogP 2.76, HBA 7, HBD 2, PSA 74.56, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: ZXNVYPMWMISWNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 344.46, ALogP 4.96, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4cncnc4C)c3c2)cc1
InChIKey: DIWCOMZYWMWMJL-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.57, ALogP 5.11, HBA 7, HBD 1, PSA 89.47, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](C=O)CCC(=O)NCc3cccc2c3)no1
InChIKey: OONGPQWCSQAMTM-HWBMXIPRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 549.56, ALogP 1.41, HBA 7, HBD 4, PSA 159.5, QED 0.35
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc4c(c3)SCC4CC(=O)O)c2)c(C)c1
InChIKey: IHCBSLVFPCADDQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.56, ALogP 6.22, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: NIGOXEMFVICBOV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.41, ALogP 1.61, HBA 7, HBD 3, PSA 158.68, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(CC(F)(F)F)c(-c2ccccc2)c1C(F)F
InChIKey: KUOONLAXIFFQSP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 507.38, ALogP 5.92, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)c1
InChIKey: FULCEVVWVMLPGO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIKey: UXEUCTHNMIENKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 443.43, ALogP 3.88, HBA 6, HBD 1, PSA 92.83, QED 0.57
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)c4)s3)nc3ccccc31)C2
InChIKey: WPFZWTKQXNTKQJ-TULSRQJMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 498.61, ALogP 4.73, HBA 7, HBD 2, PSA 106.14, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c12
InChIKey: WDFAZLUMAXOURM-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.92, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CNS(=O)(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: YSDIAJKIDFRXTJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(NCNc2n[nH]c(=S)s2)cc1
InChIKey: YNUWCIGJRLFYMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.51, ALogP 2.88, HBA 8, HBD 4, PSA 111.8, QED 0.36
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-CBAPKCEASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1cc2ccc3cc2cc1OCCCN(C(C)C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: PTQVBEQIQJYQJR-NDTVTOFESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 826.03, ALogP 3.82, HBA 11, HBD 3, PSA 181.91, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CO)c2)n1
InChIKey: GJWFUQFKMMOYFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.97, ALogP 3.36, HBA 9, HBD 3, PSA 112.08, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N1CCC(Cc2ccc(F)cc2)CC1
InChIKey: PMPGPVVPZWRIJS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 297.37, ALogP 3.92, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(O)C=O
InChIKey: PEIHYHWPPPLALT-RTBURBONSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.52, ALogP 3.57, HBA 5, HBD 3, PSA 111.88, QED 0.15
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCNCC2=O)cc1
InChIKey: KSZKHAJWBULFPL-AATRIKPKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.53, ALogP 2.94, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: BAECPUJCWFNDCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.58, ALogP 3.13, HBA 5, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(CCO)CC3)c1
InChIKey: LSAALAJERHIXPX-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 566.68, ALogP 3.8, HBA 9, HBD 2, PSA 113.46, QED 0.36
Compound (SMILES): Cc1c(Cl)nc(CO)nc1N1CC[C@@H](Oc2ccc3[nH]ncc3c2)[C@@H](F)C1
InChIKey: WZQXUGBZMYSQSJ-DZGCQCFKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.83, ALogP 2.8, HBA 6, HBD 2, PSA 87.16, QED 0.66
Compound (SMILES): CCc1c(C(=O)NC(CO)Cc2ccccc2)[nH]c2ccc(C(F)(F)F)cc12
InChIKey: QNHQLBLUWHLFSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged EGFR (unknown origin) cytoplasmic domain expressed in baculovirus infected Sf9 insect cells after 10 mins followed by addition of ATP-MgCl2 and measured after 1 hr by time-resolved fluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.4, ALogP 4.08, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(NCCCCN)nc4c3ncn4C3CCCC3)cc2)CC1
InChIKey: LLSCMBBLLMNYFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.66, ALogP 3.98, HBA 9, HBD 3, PSA 100.16, QED 0.38
Compound (SMILES): O=C1CCC2CC2N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: JAHXCBDOLRBKOD-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 370.4, ALogP 3.44, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): Cc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1
InChIKey: BKOPRLUZGRNPJH-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.85, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): CC(C)Oc1ccc2c(=O)c3ccc(Cn4ccnc4)cc3oc2c1
InChIKey: FCILIVCCYYJYBF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 334.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccc(Br)c2)n1)c1ccccn1
InChIKey: UHZQKOGQZFRFFE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.26, ALogP 3.04, HBA 5, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: BVFCWTDSAAWHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 437.37, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): COc1cc2c(NC3C4CCC3CN(C)C4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: KXENQCUVSMIIGA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.68, ALogP 5.43, HBA 7, HBD 1, PSA 63, QED 0.39
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-VHSSKADRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: H9FL65
Assay: Displacement of [3H]U69,593 from KOR in monkey brain cortex membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)O)c(C(C)C)cc3CC[C@@H]12
InChIKey: IJRJNQQXPBDIJN-DXBDIQFGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.82, ALogP 6.44, HBA 5, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(F)c1)n1cnc2c(N)ncnc21
InChIKey: OHFGRUNDFRIMOL-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 315.35, ALogP 2.1, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)[C@H](CC(C)C)C(=O)N2C
InChIKey: SDTDGTQRZUJKKU-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 565.72, ALogP 3.43, HBA 9, HBD 2, PSA 112.16, QED 0.5
Compound (SMILES): CC1(C)CC(=O)c2c(noc2Cc2ccc(C(=O)N3CC[C@@H](O)C3)cc2)C1
InChIKey: BJXQSDSFOHQSGO-OAHLLOKOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.43, ALogP 2.63, HBA 5, HBD 1, PSA 83.64, QED 0.9
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N2CCC[C@H]2C(=O)O)CC1
InChIKey: DORRCVAXQFZOLU-WATLYSKOSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 497.6, ALogP 5.51, HBA 7, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): N#Cc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: IYMVBQQWEDVYQJ-UCGGBYDDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 2605 nM (pChEMBL 5.579999923706055)
Descriptors: MW 590.58, ALogP 5.12, HBA 4, HBD 1, PSA 93.51, QED 0.4
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): COc1cc2c(C(=O)N3CCCCCC3)cn(-c3ccc(C(N)=O)cc3)c(=O)c2cc1OC
InChIKey: DNCYMNPQUSYAIA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.51, ALogP 3.12, HBA 6, HBD 1, PSA 103.86, QED 0.64
Compound (SMILES): CCn1c2c(c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cc4)ccc31)CCC2
InChIKey: VRZQJXMMPMFUFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 410.54, ALogP 3.87, HBA 4, HBD 1, PSA 68.17, QED 0.67
Compound (SMILES): COC(=O)c1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1
InChIKey: SRSMLFMLORSOQO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(F)cccc3Cl)ccc12
InChIKey: DPYMUTLPVRLTRP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.88, ALogP 4.26, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UYFRJXOBXCZLSO-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.91, ALogP 5.76, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2I)CC1)c1ccccc1
InChIKey: ORYGGSLQBPDJOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 565.27, ALogP 3.88, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21
InChIKey: MXXZHDYGAKNXLA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.23, ALogP 2.03, HBA 6, HBD 0, PSA 90.92, QED 0.52
Compound (SMILES): CCN(c1nc(C(=O)O)cs1)[C@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@@H]12
InChIKey: GMCWHAWAADDLCC-OIBXWCBGSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 477.59, ALogP 5.73, HBA 6, HBD 1, PSA 82.97, QED 0.49
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccccc2)c(N2CCCCCC2)nc1N
InChIKey: DLNOQRGQJYTFNZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.43, ALogP 1.73, HBA 6, HBD 4, PSA 134.01, QED 0.49
Compound (SMILES): COc1cc(F)c(Nc2nccc(-c3ccc(F)cc3OC)n2)cc1C(N)=O
InChIKey: WNQPHLAUPBBBFU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 386.36, ALogP 3.28, HBA 6, HBD 2, PSA 99.36, QED 0.67
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1
InChIKey: PAXPTRBBTQPICQ-XIFFEERXSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 654.8, ALogP 5.34, HBA 9, HBD 2, PSA 120, QED 0.23
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: YPUIMFZQCPISTB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 604.32, ALogP 7.5, HBA 6, HBD 0, PSA 86.74, QED 0.2
Compound (SMILES): CC(C)=CCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: JDAXIWBYOWTFLG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 326.4, ALogP 1.84, HBA 5, HBD 2, PSA 76.02, QED 0.65
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(-c3ccccc3Cl)no2)n1
InChIKey: JHJVPUJOBOLPSF-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.88, ALogP 4.33, HBA 8, HBD 1, PSA 106.27, QED 0.62
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4ccccc4)CC3)nc(N3CCOCC3)n2)cn1
InChIKey: BZQORGLFNJKNSD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.52, ALogP 3.44, HBA 8, HBD 1, PSA 111.3, QED 0.56
Compound (SMILES): CCCC(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
InChIKey: CHXLGCMMIDZPRB-XGQIDOAOSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77759
Assay: Inhibition of African green monkey SOAT2 expressed in CHO cells assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleic acid by thin-layer chromatography
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 782.06, ALogP 4.12, HBA 8, HBD 2, PSA 152.33, QED 0.22
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(C(F)(F)c2cncnc2)cc2cccnc12
InChIKey: SSEBXTYNQCKMOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.34, ALogP 3.95, HBA 5, HBD 1, PSA 80.66, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(SNC3CCCCCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: NHIOCQWXKWXDNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 608.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.6, ALogP 6.75, HBA 4, HBD 1, PSA 37.81, QED 0.38
Compound (SMILES): Cc1ccc(C2c3c(nc4c(c3N)CCCC4)-n3c(=O)c4ccccc4c(=O)n32)cc1
InChIKey: IHSYDPUXRATJCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3nccc(NCc4cccc(Cl)c4)c3c2c1
InChIKey: VCDSHKSQYBUJEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.78, ALogP 4.89, HBA 4, HBD 2, PSA 83.85, QED 0.4
Compound (SMILES): CN(C)C1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)C1
InChIKey: JWKVNXFCPRWNRC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.49, ALogP 2.3, HBA 6, HBD 0, PSA 48.39, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CS)C(=O)NCC(N)=O)C(C)C
InChIKey: PMYBAALHUHAXTO-KNTWPDNISA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1951.27
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4ccccc4CN)ccc3o2)cc1
InChIKey: QKEFYELZLCYXLD-HNNXBMFYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.47, ALogP 4.37, HBA 6, HBD 2, PSA 99.61, QED 0.46
Compound (SMILES): CC(C)c1nc(-c2nnc(C3CCN(C(C)C)CC3)o2)n2ccccc12
InChIKey: PKLQGRKQTUEOLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 353.47, ALogP 4.1, HBA 6, HBD 0, PSA 59.46, QED 0.71
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: DRHPBWLHHFRCIG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 451.53, ALogP 3.36, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc(F)ccc2N1Cc1ccc(F)cc1
InChIKey: QAEXFEJPAXZJRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 401.41, ALogP 5.78, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)nn2)CC1
InChIKey: YMOIBDPPXWKGFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 488.62, ALogP 4.8, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccc(F)cc3)CC2)CC1
InChIKey: QXFRRZWXGQWHEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.61, ALogP 3.29, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): CN(C)c1ccc(Cc2nc3cn(Cc4ccc(F)cc4)nc3[nH]2)cc1
InChIKey: AXNHFRBBMJUDSD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.41, ALogP 3.6, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): COc1cc2c(NC3CC4CCC(C3)N4C)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: UNRCZHRRDXQTEH-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 504.68, ALogP 5.71, HBA 7, HBD 1, PSA 63, QED 0.37
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ARPJWCQYPTWXJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 532.64, ALogP 5.33, HBA 6, HBD 2, PSA 85.25, QED 0.26
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(CC)c3n2)C[C@H]1F
InChIKey: TVZDMLIBOQCFAB-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.46, ALogP 1.16, HBA 10, HBD 2, PSA 115.02, QED 0.54