lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(C(=O)O)c1
InChIKey: UWNUKDUPXOWRDD-FXVJXKIMSA-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 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 810.77, ALogP 2.77, HBA 12, HBD 7, PSA 305.48, QED 0.03
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: LMBJRPUERDYYNX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(CCc3ccncc3)cc2n1
InChIKey: BIZBSFIOAMBGEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.38, ALogP 2.81, HBA 5, HBD 1, PSA 86.17, QED 0.59
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C=C/CN.Cl
InChIKey: BTMSFFVTGUSLDQ-FXRZFVDSSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 427.53, ALogP 3.08, HBA 5, HBD 2, PSA 105.63, QED 0.56
Compound (SMILES): O=C1C(O)=C(N2CCN(c3cccc(Cl)c3Cl)CC2)C(=O)c2ccccc21
InChIKey: NZGZDODHKDOVOY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.27, ALogP 3.96, HBA 5, HBD 1, PSA 60.85, QED 0.82
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCC1
InChIKey: YPGLAIJFSZRSFJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 345.42, ALogP 3.58, HBA 4, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): C[C@H]1CO[C@H](c2ccc(N)nc2)CN1
InChIKey: UXRVFSIWSWPXSI-CBAPKCEASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 193.25, ALogP 0.71, HBA 4, HBD 2, PSA 60.17, QED 0.69
Compound (SMILES): CN(C(=O)c1ccccc1)c1cc(N(C)c2ccc3c(c2)CCc2ccc(C(=O)NCCN4CCOCC4)cc2C3=O)ccc1F
InChIKey: RHXKLUBQGQKHCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: NanoBRET (MAPK11)
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 620.73, ALogP 5.26, HBA 6, HBD 1, PSA 82.19, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: YHLOGNVIFQWMHS-IPEXGAJJSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 773.89, ALogP 1.58, HBA 9, HBD 4, PSA 195.79, QED 0.3
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)cc(C(=O)O)c2)o1
InChIKey: GMHJUNNICSWWRZ-OAHLLOKOSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.5, ALogP 2.5, HBA 7, HBD 4, PSA 158.41, QED 0.11
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(Cl)cc(C)c2o1
InChIKey: CFNYGJPKAJCXRK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.98, ALogP 6.44, HBA 6, HBD 1, PSA 83.73, QED 0.28
Compound (SMILES): O=C1Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: SDCJBUKXFVQVKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 232.65, ALogP 1.16, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: LLNWCPKEPUSMNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 357.48, ALogP 2.19, HBA 4, HBD 0, PSA 43.86, QED 0.84
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccccc2)(N(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PDAXSLZUMLDCAK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 634.74, ALogP 5.78, HBA 5, HBD 2, PSA 81.75, QED 0.28
Compound (SMILES): Cc1c(C(=O)N2CCC[C@H](C(F)(F)F)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RMTFKVQQWWDVDP-NSHDSACASA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.39, ALogP 2.17, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): N#CN1CCOC(C(=O)Nc2ccc(-c3ccccc3)cn2)C1
InChIKey: UYOMRDDVMMLAIJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 1.87, HBA 5, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: DEBVNRXWDWZPCH-LUYSPTTLSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 825.91, ALogP 1.63, HBA 9, HBD 5, PSA 206.79, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N(C)C)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: POBWASUDBIRBOA-MRVPVSSYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.29, ALogP 1.5, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=S)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JKRJBASMLGPDCC-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 691.47, ALogP -1.26, HBA 19, HBD 7, PSA 306.53, QED 0.1
Compound (SMILES): CC.Cc1c(C(=O)N2CCN(c3ncc(-c4ccncc4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VKDGYCVKDMLVLF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.62
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(CO)=CC2=O
InChIKey: DMFJIFKRJZSYLK-OQEMLODOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of beta2 subunit of 20S proteasome in human erythrocytes using Boc-LRR-MCA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence spectrophotometric analysis
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 374.48, ALogP 2.35, HBA 5, HBD 2, PSA 87.13, QED 0.58
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCNCC2)c1
InChIKey: GPALOBCMKKYZEA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 254.76, ALogP 2.32, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3[nH]ncc3c2)c2ncc(-c3ccccc3)cc21
InChIKey: OCRAROWOEILBMO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.41, ALogP 4.37, HBA 4, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)N1CC=C(c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)CC1
InChIKey: ZZMJTDDIVSZCKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 427.53, ALogP 1.51, HBA 5, HBD 2, PSA 108.63, QED 0.77
Compound (SMILES): O=C(O)c1ccc(COc2cccc(Cl)c2)cc1
InChIKey: WZQPLLGVPRSMBD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc2c(c1)[C@H]1C[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]1(O)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: HCJAGZVKKLYCRB-OJUOAWLBSA-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 Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 590.74, ALogP 4.85, HBA 6, HBD 1, PSA 100.29, QED 0.36
Compound (SMILES): Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Cl
InChIKey: STZUMLRYDHMVFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 352.42, ALogP 3.16, HBA 5, HBD 2, PSA 93.77, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(SCc1ccncc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: PKPGEAHNFPEFKX-DFANHVJVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.5, ALogP -0.09, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIKey: WUXBUVZLUQYCIC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 501.54, ALogP 5.09, HBA 6, HBD 2, PSA 84.97, QED 0.33
Compound (SMILES): O=C(O)[C@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C[C@@H]1O
InChIKey: GZMOOCYTZMPTMH-BONVTDFDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 485.82, ALogP 3.81, HBA 6, HBD 2, PSA 95.66, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1-c1cnc(NC2CC2)c2nccn12
InChIKey: LEVZCGPPIDIGHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in liver microsomes (unknown origin) using ketoconazole as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 520.64, ALogP 6.41, HBA 7, HBD 3, PSA 101.17, QED 0.24
Compound (SMILES): CO[C@@H](c1ccc(O)cc1)[C@H](Oc1ccc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc1)c1cc(O)c(CC=C(C)C)c(O)c1
InChIKey: CUNDFBMNPAYGTJ-JOWHXBOZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 622.76, ALogP 8.8, HBA 7, HBD 4, PSA 108.61, QED 0.1
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(C(F)(F)F)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZCTCZUOZWXGWLH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449.42, ALogP 2.19, HBA 8, HBD 1, PSA 101.18, QED 0.51
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(Br)cc1
InChIKey: AXGFJJKGZDVFJV-PPGNKHEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.32, ALogP 3.39, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): O[C@H](Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
InChIKey: IAWIJHCUEPVIOO-LJQANCHMSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 3.4, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIKey: DQCLAIYABKFDCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Inhibition of ARaf (unknown origin)
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 592.62, ALogP 5.68, HBA 6, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIKey: BQFPJAOKBASIPO-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 49650 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.7, ALogP 0.93, HBA 5, HBD 3, PSA 124.76, QED 0.72
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(N)c(C(=O)O)c2)o1
InChIKey: FEGGHDNFYOHIAS-OAHLLOKOSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.49, ALogP 2.07, HBA 7, HBD 5, PSA 175.2, QED 0.08
Compound (SMILES): Cc1nc2sc(C(O)c3ccccc3)c(N)c2c(C)c1Cl
InChIKey: FHXDDPDDJBWWNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.83, ALogP 4.23, HBA 4, HBD 2, PSA 59.14, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(Nc3cc(=O)n(O)c(=O)n3C)cc2)cc1
InChIKey: WUSZKBHMAGTNLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: VFGWBSOLIAYSQU-JEYLPNPQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.59, ALogP 3.8, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CCSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: MINMBWMRXQZRGS-JTFADIMSSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.45, ALogP -1.64, HBA 12, HBD 4, PSA 188.7, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: BOEBRCZSEBGOJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 4.11, HBA 6, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)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: RSKAMAUHJHZMQX-ZFVVFXQTSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1564.77
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3Cl)sc2n1
InChIKey: SBFLCORIJCKXPR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 456.02, ALogP 3.75, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)c(Cl)c3)c2c1
InChIKey: JGIPHTRWXCTQHW-KBKYJPHKSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of [125I]-R3/I5 from human RXFP3 expressed in CHOK1 cell membranes by radioligand binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.33, ALogP 4.48, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN5CCN(Cc6cn(CCOCCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)CC5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: LOCAHSWELXZHMU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1281.39
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCN3Cc3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: GZSQJQHTWOREKO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.57, ALogP 2.63, HBA 6, HBD 1, PSA 87.12, QED 0.65
Compound (SMILES): C[C@@H]1SC(N)=N[C@@H]1CC(=O)O
InChIKey: MQFCGOLHKFXDRZ-IUYQGCFVSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCCC3c3cccnc3)nc2)C1
InChIKey: MTJXHXNNDCGFDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.44, ALogP 2.1, HBA 6, HBD 1, PSA 85.15, QED 0.84
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O
InChIKey: WYTVCQXHVKVZEJ-MBEDZMRZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 2161 nM (pChEMBL 5.670000076293945)
Descriptors: MW 794.87, ALogP -0.13, HBA 8, HBD 10, PSA 294.79, QED 0.05
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc3cn[nH]c3cc2F)c2ncc(-c3ccc(N)cc3)cc21
InChIKey: NWKPQWAZOMCVOH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.47, ALogP 5.13, HBA 5, HBD 3, PSA 101.62, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GTWQSCGOMODNPR-QKDODKLFSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus unlinked NS2B-NS3 protease preincubated for 5 mins followed by benzoyl-nKRR-AMC addition and measured every 60 secs for 12 mins by fluorescence method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 806.98, ALogP -2.94, HBA 9, HBD 18, PSA 413.87, QED 0.03
Compound (SMILES): CN1c2ccc(-c3ccccc3)cc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: VYWLBBMQEOVGIC-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 2.41, HBA 4, HBD 0, PSA 67.65, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C(=O)C2(NC(=N)Nc3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: IKYQZCFHBRXCIV-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.93, ALogP 2.67, HBA 3, HBD 3, PSA 88.53, QED 0.53
Compound (SMILES): Fc1cccc2c1C(C1CCCCC1)n1cncc1-2
InChIKey: QATDUWMUWYMNES-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 256.32, ALogP 4.17, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): Cc1cc2ccc(OCC3CCN(Cc4ccc(CO)cc4)CC3)cc2oc1=O
InChIKey: DLNHNGYHCSSOLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.48, ALogP 3.88, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccccc3)c(C)c2c1
InChIKey: PTWNXRVSEAJTJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 19530 nM (pChEMBL 4.710000038146973)
Descriptors: MW 371.4, ALogP 3.72, HBA 6, HBD 2, PSA 102.73, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: YJBUILPMZASESQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition of C12-iE-DAP induced NF-kappaB transcriptional activity preincubated for 1 hr followed by addition of C12-iE-DAP measured after 18 hrs by SEAP reporter gene assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.37, ALogP 3.19, HBA 5, HBD 0, PSA 65.37, QED 0.68
Compound (SMILES): Nc1c(C(=O)N[C@@H]2CC[C@H](c3ccccc3)c3ccccc32)[nH]c(=O)[nH]c1=O
InChIKey: DDLKUINHWLTMOO-CZUORRHYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin) using D31-POPC-HDL as substrate after 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 376.42, ALogP 2.04, HBA 4, HBD 4, PSA 120.84, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KGMZKHWFZWJCTJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.95, ALogP 1.46, HBA 8, HBD 1, PSA 125.67, QED 0.43
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)nc1Cl
InChIKey: RAWUYPHHNCIVPK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.19, ALogP 3.71, HBA 4, HBD 2, PSA 81.57, QED 0.71
Compound (SMILES): COc1ccc2c(Nc3cc(OC)c(OC)c(OC)c3)ccnc2c1
InChIKey: GRKVQPWSPUXGKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding affinity to biotinylated full length human NLK expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.38, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: WAOBJIAOTFLXLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 8434 nM (pChEMBL 5.070000171661377)
Descriptors: MW 419.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(Cl)cc2)c(C)s1
InChIKey: WFLZBFKWOPZKEC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus H5N1 (A/chicken/Hubei/327/2004) matrix protein 2 transfected in yeast assessed as yeast growth restoration measured after 46 to 48 hrs
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 315.85, ALogP 3.5, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIKey: MKQMGHPFLHVWFS-OBTYZVSESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1780.11
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1
InChIKey: XAPXVYSMBUGLID-BZAYTVMESA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 496.7, ALogP 6.58, HBA 4, HBD 2, PSA 46.94, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZFBGULDJTJXBGW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 380.41, ALogP 1.1, HBA 7, HBD 1, PSA 105.36, QED 0.72
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccccc3)cc2s1)C(=O)O
InChIKey: IQXYNQBOHVNJHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.6, ALogP 6.42, HBA 5, HBD 2, PSA 62.22, QED 0.28
Compound (SMILES): Cc1cc(=O)c(O)cn1C(C)C
InChIKey: FDHNNELWFDIXFV-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 167.21, ALogP 1.44, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C)c(C(=O)O)c2)o1
InChIKey: VYNLFBJOPSEBLC-QGZVFWFLSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.5, ALogP 2.8, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1C
InChIKey: XGAYALCZXPVWQM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 663.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): Cc1cc(-c2c(O)c3c(=O)oc4ccccc4c3oc2=O)nn1-c1ccccc1
InChIKey: UVHQKEDMWQNNAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.36, ALogP 3.77, HBA 7, HBD 1, PSA 98.47, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1
InChIKey: YWNDUCFQXOXSHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 296.35, ALogP 4.03, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-DGXMUYMBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2ccccc21
InChIKey: QKYUTWNCIPAGNF-ROMGYVFFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 939.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 477.55, ALogP 3.86, HBA 5, HBD 3, PSA 133.96, QED 0.5
Compound (SMILES): COc1cc(Nc2ccnc3ccccc23)cc(OC)c1OC
InChIKey: YUFKUUNLQBRXJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Binding affinity to biotinylated full length human NLK expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 310.35, ALogP 4, HBA 5, HBD 1, PSA 52.61, QED 0.77
Compound (SMILES): CC(C)(C)CNc1nccc(NCCN)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IDMSKUFQFIZZEM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 223.32, ALogP 1.31, HBA 5, HBD 3, PSA 75.86, QED 0.7
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: YMFLZAHPVOCBDO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 580.71, ALogP 6.47, HBA 7, HBD 0, PSA 94.39, QED 0.2
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(CCCN3CCOCC3)S(C)(=O)=O)CC2)n1
InChIKey: ZRYVMWWFILNTSK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 665.77, ALogP 1.95, HBA 13, HBD 0, PSA 131.28, QED 0.3
Compound (SMILES): COc1ccccc1-c1nc(C)[nH]c1-c1ccnc(NC(=O)C2CC2)c1
InChIKey: MAMLXBQONCXKSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.41, ALogP 3.8, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CC(C)C(=O)CN1c2nc(N3CCOC[C@H]3C)cc(=O)n2CC[C@H]1C(F)(F)F
InChIKey: ITCIAOUZMPREOO-OCCSQVGLSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.42, ALogP 1.83, HBA 7, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2CC1(C)C
InChIKey: LHDGCEHIRUJNTD-KGUVVTLUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.53, ALogP 5.04, HBA 3, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(F)F)cn(C)c(=O)c2[nH]1
InChIKey: OOSDOKNKHNJZHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 543.59, ALogP 5.12, HBA 6, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](N)CNC(=O)NCCCC[C@H](N)C(=O)N[C@H](CCN)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: TUPKCFCFTLCKPD-IALTZEBISA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated human VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis relative to control
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 738.94, ALogP -2.8, HBA 10, HBD 14, PSA 358.8, QED 0.03
Compound (SMILES): O=C(c1ccccc1)c1sc2cc(O)ccc2c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: GDBUFRGXYZTBCF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.56, ALogP 6.05, HBA 6, HBD 1, PSA 59, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nn2cc(F)cc2c(=O)[nH]1
InChIKey: KCYMEEDSIFFVKC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.35, ALogP 2.07, HBA 6, HBD 1, PSA 88.29, QED 0.65
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccccc1Cl
InChIKey: VMHTVHRYAOKDHZ-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.93, ALogP 5.21, HBA 4, HBD 4, PSA 99.81, QED 0.23
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccc(F)nc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BNTGASCYIQMOEP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.54, ALogP 2.14, HBA 10, HBD 1, PSA 117.31, QED 0.37
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: APENINWAKNLZAY-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.26, ALogP 4.62, HBA 5, HBD 1, PSA 70.14, QED 0.64