lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XZYFGXZTMWAXRL-QKVZEHDSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1743.06
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: ICIWVMGXMPGKCB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(C(C)C)ccc3O)cc12
InChIKey: PGLVHGMGVZWTEO-NDEPHWFRSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.6, ALogP 6.57, HBA 5, HBD 4, PSA 94.06, QED 0.21
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: FYQHTGBZJLGSQF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.02, ALogP 6.4, HBA 6, HBD 0, PSA 52.83, QED 0.29
Compound (SMILES): CCOC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COCC
InChIKey: PKMMRQBJGNHISC-ZIAGYGMSSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 440.68, ALogP 2.41, HBA 8, HBD 0, PSA 43.4, QED 0.45
Compound (SMILES): COc1ccc2occ(C(=O)Nc3ccc(O)cc3)c(=O)c2c1
InChIKey: KPRBKCJFVNSNOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 674.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.73
Compound (SMILES): CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(N)(=O)=O)c1
InChIKey: VFVPVDQFWVJTRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 7488 nM (pChEMBL 5.130000114440918)
Descriptors: MW 309.35, ALogP 1.56, HBA 5, HBD 2, PSA 115.29, QED 0.89
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ncccn1
InChIKey: PKAMBYZNJPJUFT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 8829 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCCCCCCCN1CCC2(CC1)O[C@H](CCO)Cc1ccccc12
InChIKey: BWSASKZXNWFVEF-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 359.55, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(C)ccc2NCCCn2cnc(C)c2)cc1OC
InChIKey: MQRSMPJWLBQIIV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.48, ALogP 4.69, HBA 5, HBD 1, PSA 48.31, QED 0.59
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)ccnc21
InChIKey: XULSDLWEOLKNON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.3, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XPJMYZRINFWPBT-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.7
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2
InChIKey: CJYMCBSCMOLHIE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-1 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 436.51, ALogP 5.33, HBA 5, HBD 3, PSA 112.48, QED 0.6
Compound (SMILES): Cc1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: HLLKKLAIXDAIHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.43, ALogP 4.17, HBA 1, HBD 2, PSA 44.89, QED 0.86
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N=[N+]=[N-])cc3)n2)c1
InChIKey: KWLYGWLFASNONZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.43, ALogP 4.92, HBA 7, HBD 2, PSA 142.72, QED 0.25
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: BEKCQYNVNHKFGQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 396.81, ALogP 4.08, HBA 6, HBD 0, PSA 71.27, QED 0.65
Compound (SMILES): Cc1cc(COc2cc(F)cc(C#N)c2)c2c(N)nc(N)nc2c1
InChIKey: TVWXRWYOJQHCMS-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 2.69, HBA 6, HBD 2, PSA 110.84, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(CC)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NFFAORCLRDWTHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 472.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 553.67, ALogP 4.28, HBA 9, HBD 2, PSA 104.62, QED 0.31
Compound (SMILES): CC(C)(C)n1nc(Oc2cccc(Br)c2)c2c(N)ncnc21
InChIKey: SKKXMYQLTZKQDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.23, ALogP 3.72, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): CN1CCC(Oc2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)CC1
InChIKey: MQNGNHSUPMHATR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 524.54, ALogP 5.17, HBA 6, HBD 1, PSA 82.09, QED 0.36
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIKey: DBSVHPMLFZFRMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.35, ALogP 5.54, HBA 6, HBD 2, PSA 75.34, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: KMBFUJJRYOMMRA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide binding to His-tagged Bcl-2 (unknown origin) preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 321.3, ALogP 3.87, HBA 6, HBD 2, PSA 109.88, QED 0.44
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(C(F)(F)F)cnc23)cc1F
InChIKey: PGOAAJHGHGCKOZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.2, ALogP 3.92, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2csc(N(Cc3ccccn3)c3ccc4nn[nH]c4c3)n2)cc1
InChIKey: GJDLCVJKLFXFMP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 477.58, ALogP 4.19, HBA 8, HBD 2, PSA 116.76, QED 0.36
Compound (SMILES): CCCn1c(Oc2cccc(OC)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: YMYCBNUDQBLQGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 368.44, ALogP 3.99, HBA 6, HBD 1, PSA 82.03, QED 0.71
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4CCC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: FTLULZAZAZATSH-CLIKDFRBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of full-length mouse 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 334.54, ALogP 4.78, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: BUPATFDEDDOVME-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 452.35, ALogP 6.3, HBA 2, HBD 3, PSA 70.23, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCC4)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: VGSHITYYMFAFSK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 508.57, ALogP 7.29, HBA 4, HBD 3, PSA 96.89, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCCCC3)n2)n[nH]1
InChIKey: JBTPXSOAJSUXGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 492.65, ALogP 5.31, HBA 8, HBD 3, PSA 111.72, QED 0.41
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccccc2)CC1
InChIKey: JVPOHQBKCRIEMN-MOBUCQHHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.42, ALogP 3.77, HBA 4, HBD 2, PSA 74.94, QED 0.74
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(NC(=O)CCc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: FOVJQTLLPOZKTJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 437.49, ALogP 1.91, HBA 7, HBD 4, PSA 145.52, QED 0.35
Compound (SMILES): CCC1CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)C)c1O
InChIKey: AYFWOAMJYOWKMJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 388.92, ALogP 3.93, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N5CCNCC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: UEGUOEZSNDXCEH-PMERELPUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 590.64, ALogP 2.2, HBA 10, HBD 2, PSA 146.55, QED 0.31
Compound (SMILES): Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O
InChIKey: VCBCAXHKNPCVCB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(CCCc2ccccc2)n1)N1CCC(Cc2ccccc2)CC1
InChIKey: LORLOJZPJOQPBD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.62, ALogP 5.98, HBA 4, HBD 1, PSA 58.36, QED 0.34
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCC1CCN(C)CC1
InChIKey: ABHQSJFWIXIMLY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 473.69, ALogP 4.47, HBA 6, HBD 2, PSA 63.58, QED 0.35
Compound (SMILES): O=C1c2cc(Cl)ccc2NC(c2ccccc2F)N1CCOc1ccc(-c2nc3ccccc3n2Cc2ccncc2)cc1
InChIKey: FGKUBXOQIABJTJ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 604.09, ALogP 7.58, HBA 6, HBD 1, PSA 72.28, QED 0.19
Compound (SMILES): Cc1cc(N)nc(CCc2cc(C#N)cc(CCCN(C)C)c2)c1
InChIKey: RWNBTQOAUHVIAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.46, ALogP 3.12, HBA 4, HBD 1, PSA 65.94, QED 0.85
Compound (SMILES): O=C(Nc1cc(C2(C(F)(F)F)CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: NLPLUYRSIUXZHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.41, ALogP 4.49, HBA 8, HBD 2, PSA 107.1, QED 0.45
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NCC3CC3)c12
InChIKey: YEYSNJHDUJTMIY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.26, ALogP 1.23, HBA 5, HBD 3, PSA 103.41, QED 0.73
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CC1CCOCC1
InChIKey: RLPDEXFJTMGQKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.54, ALogP 4.77, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(C)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: XKVDLXODTQCHOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.46, ALogP 2.26, HBA 6, HBD 1, PSA 96.83, QED 0.72
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccs3)cc12
InChIKey: GVFXKMFDAHDNCD-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.55, ALogP 5.81, HBA 5, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): N#Cc1cnn2c1nc(O)c1cccc([N+](=O)[O-])c12
InChIKey: BMSFNXJNESBRJI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) using biotinylated H3 derived peptide as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by AlphaLISA method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 255.19, ALogP 1.37, HBA 7, HBD 1, PSA 117.35, QED 0.52
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: MPHFXHWXQIXWAQ-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by double reciprocal plot method
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 637.8, ALogP 3.85, HBA 7, HBD 4, PSA 145.94, QED 0.12
Compound (SMILES): S=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Nc1ccccc1Cl
InChIKey: AXSSUOTWSHLSPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.81, ALogP 6.6, HBA 4, HBD 3, PSA 61.87, QED 0.28
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cn(CCCCCCCC(=O)NO)nn2)cc1
InChIKey: BTSARICCGQKBIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.58, ALogP 2.86, HBA 7, HBD 3, PSA 112.38, QED 0.22
Compound (SMILES): COc1cc(C2CC(c3ccco3)=Nc3ccccc3S2)ccc1O
InChIKey: ZKWHNXGCUZDEOH-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii sPLA2 pre-incubated for 5 mins before DMPC substrate addition and measured after 45 mins
Measurement: IC50 = 43410 nM (pChEMBL 4.360000133514404)
Descriptors: MW 351.43, ALogP 5.35, HBA 5, HBD 1, PSA 54.96, QED 0.69
Compound (SMILES): C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(F)cc(C#N)c1
InChIKey: NTKLHURRADKFBQ-MGPLVRAMSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 314.29, ALogP 3.92, HBA 3, HBD 0, PSA 53.33, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cccc(C)c32)cc1
InChIKey: GIPUQWJSEMKBFV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2c(=O)cc(C)oc12
InChIKey: ZCFHOWPYJCIUIY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 395.46, ALogP 3.88, HBA 6, HBD 1, PSA 85.61, QED 0.79
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: JEMUEMMIHBANKW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 11.23 nM (pChEMBL 7.949999809265137)
Descriptors: MW 523.45, ALogP 5.62, HBA 6, HBD 2, PSA 101.9, QED 0.29
Compound (SMILES): CC(c1c(F)cc2ncc(-c3ccc(F)cc3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: WCHPOPLRVJYTMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 486.46, ALogP 4.86, HBA 8, HBD 0, PSA 87.2, QED 0.35
Compound (SMILES): COc1cc2nc(N(C)C3CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: LNLYAENQQBUQGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.49, ALogP 2.75, HBA 7, HBD 1, PSA 62.75, QED 0.84
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(-c4cccc(C(=O)NC5CC5)c4)c3)nc3c2C(=O)NCC3)c1
InChIKey: SDSCBSVZYGVLQF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.59, ALogP 5.35, HBA 5, HBD 3, PSA 92.35, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@H]4CC[C@H](C)CC4)ccc2C)C3)ccc1C
InChIKey: CLXOAOALEFDRNO-XYWHTSSQSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 5472 nM (pChEMBL 5.260000228881836)
Descriptors: MW 567.69, ALogP 6.3, HBA 6, HBD 3, PSA 119.56, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CN2C(=O)C3(OCCO3)c3cc(Br)ccc32)cc1
InChIKey: NYQPMKWFUHNIMV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 537.37, ALogP 3.47, HBA 6, HBD 3, PSA 122.99, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: XMNQDGAGOFHONI-PBOXVFBZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1942.43
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)cc2Cl)c(Cl)c1
InChIKey: KRMYCYOJAKTMEN-OWOJBTEDSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 281.14, ALogP 4.58, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): COc1ccc(N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIKey: DVDUTIZYCRFDOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.48, ALogP 2.52, HBA 7, HBD 2, PSA 93.37, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)O1
InChIKey: VEKMZYCDZVKXIP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 479.46, ALogP 5.7, HBA 5, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): CC1=C(N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)C(=O)c2ccccc2C1=O
InChIKey: WJXJOAKEFWCLAK-SFTDATJTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: IC50 = 25.93 nM (pChEMBL 7.590000152587891)
Descriptors: MW 448.33
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC=C(C)C)c1=O
InChIKey: VNPOBMBCDHUHAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.52, ALogP 3.79, HBA 5, HBD 3, PSA 100.43, QED 0.33
Compound (SMILES): CNS(=O)(=O)c1ccc(OC)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: UTFRQXYALXRKMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 420.88, ALogP 2.93, HBA 8, HBD 3, PSA 118.13, QED 0.53
Compound (SMILES): Cc1ccc([C@H]2CCN[C@@H]2C(=O)O)cc1C(=O)O.Cl
InChIKey: IEMBOYVGGOVPFL-XQKZEKTMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-SYM2081 from recombinant homomeric rat GluK1 (Q)1b receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 1.22, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): O=C(O)CCc1nc2ccccc2nc1Sc1ccccc1
InChIKey: NKDPRFGARPEMMN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of FITC-labeled RLRGG peptide from N-terminal His6-tagged HDAC6 zinc-finger ubiquitin binding domain (1109 to 1215 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) after 10 mins by fluorescence polarization assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 310.38, ALogP 3.8, HBA 4, HBD 1, PSA 63.08, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: OZOFZROHDBDKLC-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 847.82, ALogP 1.39, HBA 7, HBD 8, PSA 244.94, QED 0.08
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(C3CCOCC3)n2)C1
InChIKey: CDZPLGMWXJKLRS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 401.31, ALogP 3.26, HBA 5, HBD 0, PSA 56.59, QED 0.73
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(F)cc(N3CCC(CC(=O)O)CC3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: LNTOYLXMWSSXMA-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 453.52, ALogP 3.58, HBA 6, HBD 3, PSA 128.26, QED 0.63
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(N)=O)n3)ccc2=O)cc1OC
InChIKey: QJYZJVBZTNGQJL-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.52, ALogP 2.43, HBA 9, HBD 1, PSA 143.47, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC#Cc4cccc(OC(F)(F)F)c4)no3)nc2n(CCC)c1=O
InChIKey: FQQBXBACTOMDQO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 517.46, ALogP 3.69, HBA 9, HBD 1, PSA 117.17, QED 0.35
Compound (SMILES): CN1C(=O)C[C@H]2CN([C@H]3CC[C@H](Nc4ncnc5[nH]cc(C6CCOCC6)c45)CC3)CC[C@H]21
InChIKey: MLNKSPKBBXWPSG-VNYTWHDVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.6, ALogP 3.13, HBA 6, HBD 2, PSA 86.38, QED 0.74
Compound (SMILES): COc1ccc(C/N=C(\N)N=C(N)N)cc1OC.Cl.Cl
InChIKey: OFTYFZGBIAJGOG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP -0.21, HBA 3, HBD 3, PSA 121.24, QED 0.5
Compound (SMILES): CCOc1ccc2nc3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3c(N)c2c1
InChIKey: VAHGZHFLTNXOIZ-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.41, ALogP 6.66, HBA 4, HBD 2, PSA 77.24, QED 0.25
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@H](c3cccc(Oc4ccccc4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: SHDOSRBONQBOED-GYKYLPKRSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 585.4, ALogP 1.25, HBA 12, HBD 6, PSA 233.12, QED 0.18
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2ccc(F)cc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JJISBRLBXMGCRF-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 465.53, ALogP 3.81, HBA 6, HBD 0, PSA 66.23, QED 0.58
Compound (SMILES): CCCn1cnc2c(N3CCOCC3)cc(-c3ccc(NC(=O)NCC)cc3)nc21
InChIKey: YSDKKFSSXILLPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.51, ALogP 3.49, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JTUNMXWCLFBXOB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 489.66, ALogP 5.36, HBA 4, HBD 2, PSA 88.16, QED 0.55
Compound (SMILES): Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2cn[nH]c(=O)c12
InChIKey: QCLURBBHYMMOOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 317.35, ALogP 4.02, HBA 3, HBD 2, PSA 70.77, QED 0.6
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(CCc2ccccc2)C1
InChIKey: ZATNYKNCFIEGME-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 308.42, ALogP 3.04, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN(C)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: DECUUSBEPAWLDS-KGENOOAVSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 500.57, ALogP 4.74, HBA 7, HBD 2, PSA 79.62, QED 0.36
Compound (SMILES): Cc1c(Cc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: RPBHMLQSIOSSMU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.83, ALogP 4.01, HBA 5, HBD 1, PSA 72.94, QED 0.58
Compound (SMILES): CCCCCCCCNC(=O)c1ccc(-c2nc(CN(Cc3ccc(OCC(=O)O)cc3)C(=O)CCc3ccccc3)cs2)cc1
InChIKey: XEKRVDVNLZIACS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of human recombinant Glepp-1 catalytic domain using DiFMUP as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 641.83, ALogP 7.53, HBA 6, HBD 2, PSA 108.83, QED 0.1
Compound (SMILES): N=C1NC[C@H](Cc2ccccc2)N1CCc1cccnc1
InChIKey: RRTYZXWHZUPMBN-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 12348 nM (pChEMBL 4.909999847412109)
Descriptors: MW 280.38, ALogP 2.08, HBA 2, HBD 2, PSA 52.01, QED 0.88
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCC1CCCO1)CC3
InChIKey: DQFDWMPBHJDERV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 445.59, ALogP 4.29, HBA 6, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: DIWFFXDKDWODPI-MQMHXKEQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.5, ALogP 3.51, HBA 7, HBD 4, PSA 99.17, QED 0.53
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4nccs4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: ASSQYKLXOWFGHS-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.67, ALogP 4.45, HBA 6, HBD 0, PSA 25.85, QED 0.52
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1CC2
InChIKey: IEHCNRJIISXWPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.64, ALogP 4.31, HBA 6, HBD 3, PSA 99.77, QED 0.38
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(CC)cc4)cc3)c2)cc1
InChIKey: BSCXEBXTROAYBW-NBHCHVEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 797.95, ALogP 9.13, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: YUJANPMBDVOVQH-RJGMKSLVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity against bradykinin B1 receptor in human HeLa cells assessed as inhibition of Des-Arg9-BK-induced increase in intracellular Ca2+ level by Fluro-4 direct calcium dye based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1921.37
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(N)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: YCMOBEDIPWHWHS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 2372 nM (pChEMBL 5.619999885559082)
Descriptors: MW 492.62, ALogP 4.59, HBA 7, HBD 1, PSA 79.76, QED 0.41
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCN(CCO)CC3)c12
InChIKey: UVKWLMKUGNQKSD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.33, ALogP -0.47, HBA 7, HBD 3, PSA 118.09, QED 0.7
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccc(C(F)(F)F)cc2)CC3)c1
InChIKey: AKBZSAUQISOIGO-AFYLVLOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.46, ALogP 4.51, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C
InChIKey: DKPCGSGFAWPCBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 456.93, ALogP 2.66, HBA 7, HBD 2, PSA 117.06, QED 0.63
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1
InChIKey: QZIYOWZOZNSBGJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 354.37, ALogP 3.78, HBA 5, HBD 3, PSA 103.37, QED 0.46
Compound (SMILES): O=c1nc(-c2ccncc2)cc(-c2cccc3ccccc23)[nH]1
InChIKey: IDBBRIWPXNLQLL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-Vis spectrophotometric assay
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 3.65, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): COc1cccc(C(=O)C[N+](C)(C)C)c1.O=C[O-]
InChIKey: YQLUDVDGWUKTCZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 208.28, ALogP 1.58, HBA 2, HBD 0, PSA 26.3, QED 0.55