lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc2ccc3cc2cc1CNCCNCCNCc1ccc2ccc(cc2c1)CNCCNCCNC3
InChIKey: GOBPKVITNWSXKL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 assessed as reduction in abasic sites DNA cleavage using 6-FAM/TAMRA labelled 17-Tphi as substrate by fluorescence-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.73, ALogP 3.24, HBA 6, HBD 6, PSA 72.18, QED 0.22
Compound (SMILES): COc1c(C(=O)Cc2ccc(F)cc2)ccc2c1C=CC(C)(C)O2
InChIKey: YARSCHSNYSQZSB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 326.37, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3ccc(-n4cccc4)nn23)c1
InChIKey: YALWALKSWNGPBH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.45, ALogP 2.48, HBA 6, HBD 1, PSA 67.46, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1
InChIKey: RTWZCNGWNJMPBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.54, ALogP 3.09, HBA 9, HBD 2, PSA 122.39, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4cnn(C)c4)ccc3n2)c1
InChIKey: BZBBMIJLMJEPMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 3.73, HBA 6, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): C[C@H](CC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@H]21)C(=O)O
InChIKey: IRJLMDCDAHZCBR-GJLLIYRVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.57, ALogP 5.16, HBA 4, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): O=C(O)CC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XCGJIFAKUZNNOR-QCKZDCLWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human MCF7 cells assessed as reduction in amyloid beta 40 after 3 days by Western blot analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.91, ALogP 5.34, HBA 3, HBD 1, PSA 71.44, QED 0.65
Compound (SMILES): Cc1nc(C)c(COc2ccc(CC(O)C(=O)NCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: NEUXXJGDVBPZCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 717.91, ALogP 6.61, HBA 10, HBD 3, PSA 144.27, QED 0.1
Compound (SMILES): COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O
InChIKey: ZYANMUOGHHKYJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.01095 nM (pChEMBL 10.960000038146973)
Descriptors: MW 434.88, ALogP 4.33, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: KMZLIUYTTDFDDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 482.71, ALogP 6.35, HBA 5, HBD 2, PSA 76.02, QED 0.24
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3cccc(F)c3)nc21
InChIKey: QWRYCLMVEVKPCX-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.87, ALogP 4.2, HBA 6, HBD 0, PSA 52.71, QED 0.38
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)N1CCOCC1
InChIKey: FLXMKXZJQCUECV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 602.55, ALogP 4.06, HBA 6, HBD 1, PSA 87.15, QED 0.52
Compound (SMILES): Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: DBHUIMTWFHXCLC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.38, ALogP 5.68, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): COc1cc(NC(=O)NC(=O)c2cc(C(F)(F)F)c3c(C)nn(C)c3n2)cc(Cl)n1
InChIKey: GLYGFPSBMIXFLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.79, ALogP 3.31, HBA 7, HBD 2, PSA 111.03, QED 0.6
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c[nH]c2ccccc12
InChIKey: YRMWPBPEAQJBTF-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.45, ALogP 3.69, HBA 5, HBD 2, PSA 89.01, QED 0.48
Compound (SMILES): CC1(C)Cc2c(c(C(=O)NC3CCC(F)(F)CC3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: DDYROGTZYDTUKM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 509.38, ALogP 6.63, HBA 4, HBD 3, PSA 79.04, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CEQMEILRVSCKGT-KNOXWWKRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Competitive inhibition of aminopeptidase-M (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.61, ALogP 0.51, HBA 6, HBD 4, PSA 153.27, QED 0.36
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(F)c(F)c1
InChIKey: QWUFEGXEFZDVSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 40780 nM (pChEMBL 4.389999866485596)
Descriptors: MW 369.37, ALogP 3.59, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: HMQLMQSTHSKWMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.45, ALogP 2.33, HBA 7, HBD 2, PSA 100.27, QED 0.72
Compound (SMILES): Cn1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)c1
InChIKey: AOYVNWZCWWPZRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.55, ALogP 4.62, HBA 8, HBD 3, PSA 110.99, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2csc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: RLBWNEPHFVFSJV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.46, ALogP 4.01, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOc1ccc(-c2nc3ccc(Br)cn3c2NC2CCCCC2)cc1
InChIKey: PBXJJOYBSKEJPC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 573.49, ALogP 6.57, HBA 6, HBD 1, PSA 75.94, QED 0.19
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccccc1Cn1cccn1)CCC(C)(C)C2
InChIKey: ODYMRNHTFIFRDV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.95, ALogP 4.37, HBA 4, HBD 1, PSA 51.85, QED 0.68
Compound (SMILES): COc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WCARDEWIWVIDSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 509.56
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]cnc23)ccn1
InChIKey: GJWRNXGORZZUIM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 in human primary T-cells assessed as TGFbeta-stimulated PSMAD phosphorylation preincubated for 1 hr followed by TGFbeta addition measured after 90 mins by Alpha screen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.35, ALogP 3.53, HBA 7, HBD 3, PSA 121.37, QED 0.47
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3F)c3cccn3n2)n1
InChIKey: SLMLHNHQKOPWPC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.33, ALogP 3.38, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(SCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: NVDSVQKWYCRKMS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.63, ALogP 2.61, HBA 7, HBD 3, PSA 128.7, QED 0.24
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCC3)CC(=O)N4C)c(OC3CCCC3)c2)CC1
InChIKey: OWPIWVDYFAZILM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 547.7, ALogP 4.09, HBA 8, HBD 2, PSA 102.93, QED 0.53
Compound (SMILES): Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: DIFLTWWDWMEESM-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 591.71, ALogP 3.82, HBA 7, HBD 3, PSA 110.85, QED 0.14
Compound (SMILES): Clc1cnc(NC2CCOCC2)nc1
InChIKey: GHFICXAPEMOYEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 213.67, ALogP 1.72, HBA 4, HBD 1, PSA 47.04, QED 0.81
Compound (SMILES): CNC(=O)C1CCc2nc3cc(Br)ccc3c(N)c2C1
InChIKey: ZGVLEPXVPCWAAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 28.59 nM (pChEMBL 7.539999961853027)
Descriptors: MW 334.22, ALogP 2.43, HBA 3, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N)cc2)n1
InChIKey: JUIFJZHSTLKWMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: RROASANFHJCPDA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.53, ALogP 3.81, HBA 6, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): O=C(NCc1cccc(-c2ccoc2)c1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: XWEWPHYROTWOPC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 9.8 nM human tPA substrate addition for 15 mins using 67 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.8, ALogP 3.55, HBA 4, HBD 3, PSA 108.64, QED 0.57
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)cc(F)c12
InChIKey: DDCPVTXQTABQGM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 377.11, ALogP 2.63, HBA 2, HBD 3, PSA 90.39, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C(O)C2)cc1
InChIKey: LIICNJJJSVLWJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.25, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): S=C1N(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
InChIKey: ZOOMWNRJDACIOK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.02, ALogP 6.06, HBA 3, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCCCF
InChIKey: OPFUKBLXQGGQLW-YQXWFOCWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.58, ALogP 4.76, HBA 6, HBD 2, PSA 87.49, QED 0.28
Compound (SMILES): CC(C)C1(O)C(=O)Nc2cc(Nc3nc4c(-c5cnn(C)c5)nccn4n3)ccc21
InChIKey: XRIHVFZLYWJMPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal GST-tagged human SYK expressed in baculovirus infected Sf9 insect cells using Biotin-Aha-Aha-KEDPDYEWPSAKK as substrate after 90 mins by flash plate assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.43, ALogP 2.06, HBA 9, HBD 3, PSA 122.26, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CCCCCCOc2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: XFXXDGBYHLONGT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 439.62, ALogP 5.07, HBA 5, HBD 0, PSA 72.91, QED 0.5
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CCCC3)c1
InChIKey: AAJKLRBVIPIBEW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.64, ALogP 4.88, HBA 8, HBD 1, PSA 103.82, QED 0.43
Compound (SMILES): CCCCCCCCn1c(NC2CCN(CCc3ccc(OC)cc3)CC2)nc2ccccc21
InChIKey: YFOLNEYLXKLIMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 462.68, ALogP 6.52, HBA 5, HBD 1, PSA 42.32, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C1=NN(Cc1ccccc1)c1ccccc1
InChIKey: FWTZAACCGUZJJE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 327.39, ALogP 4.05, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): CC1=C(C(=O)NN)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIKey: WVXBQBWSENVIKB-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 365.82, ALogP 2.29, HBA 6, HBD 3, PSA 92.4, QED 0.44
Compound (SMILES): Clc1ccc2[nH]c(CNc3nc(N4CCNCC4)nc4c3ncn4-c3cccnc3)nc2c1
InChIKey: AMJDUFHDDPQTJY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.93, ALogP 2.76, HBA 9, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: OLSHLNADBKQHPW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.62, ALogP 5.06, HBA 5, HBD 1, PSA 71.77, QED 0.31
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIKey: AQOJBUBNOMQJCY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.88, ALogP 4.05, HBA 5, HBD 2, PSA 92.18, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCCN(C)CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XGMIVBJAJLUPQK-SDBWTMPISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 919.14, ALogP -1.51, HBA 13, HBD 8, PSA 295.77, QED 0.12
Compound (SMILES): O=C(Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1)C1CC1
InChIKey: IQMYZFDSFSXMCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.9, ALogP 3.95, HBA 5, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: ASLSDJNSUCRUHC-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.35, ALogP 3.29, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2[nH]c(=O)n(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: SZVFHMVERUGRRB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 578.6, ALogP 1.84, HBA 11, HBD 1, PSA 140.47, QED 0.36
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(CNC(=O)CN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)=O)C(C)C)c1
InChIKey: QRCZLLAVPCVPQV-RFNCNNIMSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1183.59
Compound (SMILES): Cc1cccc(C[n+]2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)c1.[Br-]
InChIKey: SBLXOXLJUZQAJL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 372.44, ALogP 4.32, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): CNC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XCNIEJDDCWMNSW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 492.49, ALogP 4.23, HBA 5, HBD 1, PSA 77.1, QED 0.65
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1c[nH]c2ccccc12
InChIKey: DSPXXZPWASCPKT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.8, ALogP 3.43, HBA 2, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DXLMIRRJWHEIGD-QQBWXSFDSA-N
Target: cAMP-dependent protein kinase type II-beta regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P31323
Assay: Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 557 nM (pChEMBL 6.25)
Descriptors: MW 2055.63
Compound (SMILES): COc1ccc(N2CCN(CCCOc3c(C)cc(C)cc3C)CC2)cc1.Cl.Cl
InChIKey: PIDNTMJUJXPPFC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 368.52, ALogP 4.21, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: PQEJTRUATMGAMH-ZWSJYGPSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1941.92
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2s1
InChIKey: PCPKVSYIXAXRFD-RVDMUPIBSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.41, ALogP 5.32, HBA 5, HBD 1, PSA 87.12, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccn1
InChIKey: MYWHHUOFIYSSJU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 392.36, ALogP 3.3, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): Cc1cc(C)c(Oc2cnc(N)c(Nc3ccc(C#N)cc3)c2)c(C)c1
InChIKey: HVKWUCWSHYGGHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.42, ALogP 5, HBA 5, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1nc2ccccc2[nH]1
InChIKey: YNMLODMDZGUOPD-CXUHLZMHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 280.29, ALogP 2.03, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2F)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: ZCXHINICKDACIY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.47, ALogP 3.69, HBA 6, HBD 1, PSA 93.56, QED 0.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-CJNGLKHVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(C4=CCNCC4)cc(Cl)cc32)cc(C)c1F
InChIKey: AICGXPKTEXWHDK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.99, ALogP 4.28, HBA 5, HBD 2, PSA 45.12, QED 0.62
Compound (SMILES): CN(CC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: ABZMWILSTVCBLD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.04, ALogP 5.61, HBA 3, HBD 1, PSA 43.78, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SGVATPANUQBIHA-LMOJIFKQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 880.02, ALogP -0.3, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): Cc1ncccc1-c1cc(F)cc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIKey: BNHZQIKQIGWSQA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.55, ALogP 3.22, HBA 6, HBD 0, PSA 69.64, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1OC
InChIKey: UCMXEJCHULNGRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.84, ALogP 5.42, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(COC)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: WBVVHIRAJKMRLA-HNNXBMFYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.53, ALogP 3.42, HBA 7, HBD 2, PSA 98.26, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2cccc3nccnc23)cc1F
InChIKey: HCMDTQWRWMJMOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 506.52, ALogP 2.63, HBA 10, HBD 2, PSA 128.22, QED 0.41
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3ccc(C(N)=O)nc3)ccc2N1C(C)=O
InChIKey: ZOECILBNCIOJTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.51, ALogP 4, HBA 4, HBD 1, PSA 79.53, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: OESYXUMUXSLZBH-KQBMMHAASA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(Cl)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: ITRUISJYDKVMNK-AZKQZHLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 546.05, ALogP 4.25, HBA 5, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ncnc3ccsc23)cc1
InChIKey: JTGCZLWYGNYLHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 473.49, ALogP 4.73, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): COCO[C@@]12C=C[C@@H](OC1=O)[C@H]1[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]12C
InChIKey: QHXXBUJEXDBGRW-YPIPWNFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.44, ALogP 3.16, HBA 7, HBD 0, PSA 84.2, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1Cl)N1CCC(c2ccccc2)C1
InChIKey: FHGKKJDHEDLAIJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 299.8, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1C(C[N+](=O)[O-])c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: DZYXWUBZHVNJHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.47, ALogP 3.09, HBA 8, HBD 1, PSA 108.12, QED 0.37
Compound (SMILES): Fc1ccc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: GSHJJCZKTXLOML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 429.37, ALogP 6.16, HBA 2, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(NC(C)=O)cc(NC(=O)c2ccco2)c1
InChIKey: CERSGKCXWDUOHE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from poly His-tagged CBP bromodomain (unknown origin) expressed in Escherichia coli BL21(DE3) measured after 1 hr by bromoscan method
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.46, ALogP 4.34, HBA 6, HBD 3, PSA 126.74, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1F
InChIKey: HHZPDGQPQJDQLT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.4, ALogP 3.75, HBA 5, HBD 4, PSA 116.34, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(CN)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: WUQYJLJHMJZDMP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 394.86, ALogP 2.8, HBA 7, HBD 2, PSA 89.6, QED 0.76
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(N)(=O)=O)CC1
InChIKey: GTWQEKIRVHCBSB-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 675.81, ALogP 3.83, HBA 10, HBD 2, PSA 136.41, QED 0.27
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4cccnc34)c12
InChIKey: FDDPCWXTGMYWOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccccc3O)nc2c1
InChIKey: PWXIRLBQFNBTPV-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.29, ALogP 5.91, HBA 5, HBD 2, PSA 84.59, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: BPTMQIXCCMWQOU-JOCHJYFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 490.58
Compound (SMILES): O=C(NNC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccccn1
InChIKey: OVIAHMHSLMNZKY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.81, ALogP 2.93, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): N#Cc1ccccc1Cc1c(Cl)nc2ccnn2c1N1CCC[C@@H](N)C1
InChIKey: VZYIKZNLPOGQBQ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.86, ALogP 2.77, HBA 6, HBD 1, PSA 83.24, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1
InChIKey: IZSUSVHQPBIXPL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human P110alpha (1 to 1068 residues)/N-terminal GST-fused p85alpha (1 to 724 residues) expressed in baculovirus expression system by ADP Hunter assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 509, ALogP -0.27, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): S=c1[nH]nc(/N=C/c2ccc(Cl)cc2)s1
InChIKey: DUKBFSWBEKKLEQ-VZUCSPMQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.75, ALogP 3.6, HBA 4, HBD 1, PSA 41.04, QED 0.66
Compound (SMILES): CC(C)(C#N)c1cc(F)c2c(c1)CCN(c1cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c1CO)C2=O
InChIKey: QNYJDAQCVUXBIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 608.68, ALogP 4.34, HBA 10, HBD 3, PSA 153.52, QED 0.28
Compound (SMILES): COC1(c2cccc(F)c2)CN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1
InChIKey: PSUHHZHLRLIGIY-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.45, ALogP 3.03, HBA 6, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): O=C(CCCCCc1cccc(CO)c1)N1CCOC1=O
InChIKey: PPANPAMWSWJEFE-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.35, ALogP 2.26, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)cc(-c3ccccc3)nc12
InChIKey: JFEJHJLEJKTDBX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 518.54, ALogP 6.22, HBA 3, HBD 1, PSA 65.54, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)CC2c3ccccc3-c3cncn32)cc1
InChIKey: QOPDEIKRZXLGPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 77540 nM (pChEMBL 4.110000133514404)
Descriptors: MW 333.39, ALogP 3.17, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): Cc1cc2c(o1)c(C(=O)NCC1CCCCC1)cc1nc(Nc3c(Cl)cncc3Cl)[nH]c12
InChIKey: CJZCQAOBTAPYQR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.38, ALogP 6.37, HBA 5, HBD 3, PSA 95.84, QED 0.31