lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SNNXLQDLWSXFSU-UNHORJANSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 0.2344 nM (pChEMBL 9.630000114440918)
Descriptors: MW 1093.3
Compound (SMILES): Cc1nccc(N2CCc3nc(C4(NC(=O)c5ccc(Cl)cc5)CCC4)ccc32)n1
InChIKey: SJNZHFSRCBQOKE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.92, ALogP 4.34, HBA 5, HBD 1, PSA 71.01, QED 0.68
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(/C=C/c3cccc(F)c3)nc21
InChIKey: WAGQCXSHYTVSPV-ZHACJKMWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.37, ALogP 3.43, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): COc1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1
InChIKey: CCFNUKCOSGQRIG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.48, ALogP 6.16, HBA 6, HBD 0, PSA 44.35, QED 0.33
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: RDGLEZJKVBSRJX-MUCNXURCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 392.46, ALogP 2.12, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): CC(C)(C)Cc1csc(-c2ccc(-n3cc(CCCCN)nn3)cc2OCCN2CCNC2=O)n1.O=C(O)C(F)(F)F
InChIKey: MLBNDKGMKBSNDL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 497.67, ALogP 3.66, HBA 8, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: MXGMFJSGIRRKKG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 313.78, ALogP 4.81, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): N#Cc1cc(COc2ccc(Cl)cc2Cl)cc(C(=O)O)c1
InChIKey: VTGRCTLDECIRKA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 322.15, ALogP 4.14, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): Cn1c(Cc2nn(CCC=O)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UHIYFTCVVSBNTC-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.43, ALogP 3.74, HBA 9, HBD 1, PSA 111.77, QED 0.26
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3ccccc3CC2)cc1
InChIKey: WTMGCHZMPZZTEW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 296.37, ALogP 2.41, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3ccsc23)cc1)N[C@H]1CCCC[C@@H]1O
InChIKey: YUAOBWZTWRHXMJ-RDJZCZTQSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 40540 nM (pChEMBL 4.389999866485596)
Descriptors: MW 382.49, ALogP 3.4, HBA 6, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): CNc1cccc2c1NC(=O)C2(C)C
InChIKey: JKJOXJGLLJZNII-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 190.25, ALogP 1.96, HBA 2, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: NHNGIHXOKMSFOD-MRWFHJSOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 778.95, ALogP 4.75, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(-n3[se]c4ccc(F)cc4c3=O)ccc2F)CS1(=O)=O
InChIKey: GMLTXFZUNSAFAD-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-Dnp-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 485.37
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4nn(C)c5ccccc45)n3)cc2)CC1
InChIKey: XBLAREFJDPHRAT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): O=C(NCC1CC1)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIKey: ROFCWMNDEDGGPM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.38, ALogP 4.94, HBA 2, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2ccccc2Cl)cc1
InChIKey: CEQUWSFHGAKMNJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 668.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.87, ALogP 4.32, HBA 6, HBD 3, PSA 92.07, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCc3ccncc3)ncc2Cl)c1
InChIKey: IARMHUDFYIGNJA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.8, ALogP 4.94, HBA 5, HBD 2, PSA 62.73, QED 0.62
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3nc(-c4ccc(F)cc4)cn3c2)CC1
InChIKey: HGMPCJRNSLMHIP-UAPYVXQJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.48, ALogP 4.2, HBA 4, HBD 2, PSA 66.63, QED 0.7
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: NVANWUIOWBFDEC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 461.01, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: GEAPGTJSSQICEG-QOONWRCPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1627.92
Compound (SMILES): COc1ncc(F)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: MXOCTLMVBIGSKH-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.33, ALogP 3.26, HBA 7, HBD 1, PSA 94.82, QED 0.65
Compound (SMILES): O=S(=O)(C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1)N(CC(F)(F)F)c1ccccc1
InChIKey: IKDGMHLBCBZLCS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 108.01 nM (pChEMBL 6.96999979019165)
Descriptors: MW 517.53, ALogP 4.95, HBA 5, HBD 2, PSA 87.07, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNC1CCCCC1
InChIKey: GUKKBNARBCHAMU-RAAIGAAGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 623.86, ALogP 2.31, HBA 8, HBD 7, PSA 182.88, QED 0.12
Compound (SMILES): OCC(O)Cn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIKey: XIKCFWGGQPMVMS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 1.93, HBA 5, HBD 3, PSA 86.96, QED 0.54
Compound (SMILES): Cc1csc(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c1.Cl.Cl
InChIKey: WFGRZTZZLREYOY-OXPNAJOUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 11.05 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.43, ALogP 4.63, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)Nc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: KENYPBNIICIPGS-HTEXDNSUSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 18120 nM (pChEMBL 4.739999771118164)
Descriptors: MW 986.25, ALogP 4.32, HBA 15, HBD 9, PSA 246.32, QED 0.12
Compound (SMILES): Cc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)o1
InChIKey: YBNHQEFUOGXZRC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.83, ALogP 3.41, HBA 4, HBD 1, PSA 58.37, QED 0.91
Compound (SMILES): O=C(NCC(F)F)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIKey: AUYBVTGNIFEQKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.33, ALogP 4.8, HBA 2, HBD 2, PSA 57.78, QED 0.38
Compound (SMILES): Cc1cc(-c2nc3c(s2)CCCC3)c2nc[nH]c(=O)c2c1
InChIKey: SJWODWXNWYXDQM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 297.38, ALogP 3.23, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)CCCN)C(N)=O
InChIKey: WCWGCPOZKUXZPI-CHQNGUEUSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 683.81, ALogP 1.27, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): Cn1cc(Cc2cccs2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: VPCGXMWBHSCODI-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 305.79, ALogP 2.77, HBA 6, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCOCC5)n4c3c2)c1
InChIKey: BSYIKIPUNRLIEZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 379.37, ALogP 4.08, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4ccc5ccccc5c4)cn23)cc1
InChIKey: DIZYMQNAXHSRAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 5.09, HBA 4, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Cc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)c(=O)oc12
InChIKey: UAAPOVFFFQPRPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.9, ALogP 3.76, HBA 7, HBD 2, PSA 125.92, QED 0.33
Compound (SMILES): O=C1CCC(CCC(=O)N2CCC(COc3ccc(F)cc3Cl)CC2)N1
InChIKey: AKWBGFHQJGRBNZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 382.86, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1cc(-c2nc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)on1
InChIKey: AYAJXNDPUHQQND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.49, ALogP 2.05, HBA 8, HBD 3, PSA 144.23, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(-c2cccc(F)c2)cc1)Nc1ccccc1C(=O)O
InChIKey: JEEAGSIEZGUIMX-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells assessed as blocked of ADPR-activated current by whole cell patch clamp electrophysiology
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.37, ALogP 4.84, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CNc1ccc(C2OB(O)c3cccc(F)c32)cc1
InChIKey: WZKAIFIGYGULOA-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 37870 nM (pChEMBL 4.420000076293945)
Descriptors: MW 257.07
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: CPJPPVHBLDOEOJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 452.6, ALogP 4.99, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CCOc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIKey: WWZUPIWOXXRGLS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.44, ALogP 5.42, HBA 4, HBD 1, PSA 62.13, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(OC3CCC3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: XUWANCNKCKJBND-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) by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 403.46, ALogP 2.3, HBA 6, HBD 2, PSA 106.62, QED 0.77
Compound (SMILES): CCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)(C)CC(C)(C)C)cc1Cl
InChIKey: KMLQVCVCZGQPAH-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 20460 nM (pChEMBL 4.690000057220459)
Descriptors: MW 523.12, ALogP 8.07, HBA 6, HBD 1, PSA 64.59, QED 0.24
Compound (SMILES): Clc1cnc(CNc2cnc3sncc3c2)s1
InChIKey: RFYLXDXYJYZJBH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 282.78, ALogP 3.41, HBA 6, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): O=C(NCC(O)CF)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: QXSREYMOGFGYNZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.91, ALogP 4.22, HBA 4, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): CN(C)CCCn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c2ccccc2c1=O
InChIKey: WCIVEKHHJRXVMF-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 560.51, ALogP 4.11, HBA 9, HBD 1, PSA 97.94, QED 0.29
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: QLCSKZVXUOKPBG-UZNBVYRHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 865.09, ALogP 6.2, HBA 8, HBD 2, PSA 123.76, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)CN(C)CCCCOCCCCn2ccc3cc(ccc3c2=O)-c2cnc1[nH]2
InChIKey: BFGXDYFOPYGUQA-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 563.74, ALogP 5, HBA 7, HBD 2, PSA 109.32, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2cc3c(cc2O)CCCCC3)cc1
InChIKey: UHZGQMHPPMSRTH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 5.21, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(C6CC6)ncnc53)[C@@H]4O)ccc2cc1Br
InChIKey: URRMKEZGOVGAJV-CSFAFAEBSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 536.43, ALogP 3.84, HBA 8, HBD 3, PSA 119.31, QED 0.36
Compound (SMILES): C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIKey: MGHYGYDMVWSPBS-LEWJYISDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 553.64, ALogP 6.03, HBA 6, HBD 3, PSA 112.66, QED 0.24
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: BXHJHRAVHQGPLS-FDDCHVKYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 577.06, ALogP 4.5, HBA 8, HBD 0, PSA 96.75, QED 0.32
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: BLGIUGAWFUDHOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.36, ALogP 3.82, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): N#Cc1cc(COc2ccc(Cl)c(Cl)c2Cl)cc(C(=O)O)c1
InChIKey: QIJUOWHYTJPTBB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.59, ALogP 4.8, HBA 3, HBD 1, PSA 70.32, QED 0.8
Compound (SMILES): COc1ccc(C(=O)c2c(C3CCN(Cc4ccccc4)CC3)oc3ccccc23)cc1
InChIKey: KDKJYFIKJWMJDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 425.53, ALogP 6.05, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CN(C[C@@H]1Cc2c(cccc2NC2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: CCWGZMAUYPELSW-URXFXBBRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 405.59, ALogP 3.27, HBA 5, HBD 3, PSA 52.22, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(N)=O
InChIKey: BCJSBAYUXNTCRH-GMJSRJBPSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1522.77
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1F
InChIKey: OOCINHDOJLGKAM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 406.49, ALogP 1.97, HBA 6, HBD 5, PSA 111.2, QED 0.28
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C)C4)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: HRHLCHQPRLSQDW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471.57, ALogP 3.12, HBA 9, HBD 2, PSA 101.1, QED 0.42
Compound (SMILES): Oc1ccccc1-c1nc(Cc2ccccc2)no1
InChIKey: YYPDSPUGDQIDOX-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR1 (unknown origin) assessed as reduction in DTNB to TNB by colorimetric assay
Measurement: IC50 = 17.89 nM (pChEMBL 7.75)
Descriptors: MW 252.27, ALogP 3.03, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CCCC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: XSIQDWROCVFQSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 573.58, ALogP 4.18, HBA 9, HBD 2, PSA 140.45, QED 0.34
Compound (SMILES): Cc1ccc2ccccc2c1N1CC(=O)N(Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: PERHPJJPWXBLRJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 389.41, ALogP 3.24, HBA 4, HBD 2, PSA 89.95, QED 0.41
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: GGNQITFXNQSVDB-JIDHJSLPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.76, ALogP 5.11, HBA 7, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CCCCOc2ccc3c(c2)NC(=O)CC3)c1O
InChIKey: VWTBKWKKPKFNJR-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.07, ALogP 4.55, HBA 6, HBD 3, PSA 100.13, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)CCC(C)(C)C3)c1
InChIKey: IHDVEJWBNFKKGS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 507.06, ALogP 6.81, HBA 6, HBD 0, PSA 53.35, QED 0.3
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: WWUFZGRXZMNNTM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.41, ALogP 2.69, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): COc1cc(/C=C/C(=O)N2CC(C(=O)NCc3ccc(F)cc3)C2)ccc1OCc1ccccc1
InChIKey: XQUHUHWDJCSAPO-GXDHUFHOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 474.53, ALogP 4.2, HBA 4, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@@H]2C1=NO[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KICMOLVIKZKIJI-BALWLHIASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 633.53, ALogP 10.3, HBA 3, HBD 0, PSA 30.82, QED 0.26
Compound (SMILES): COc1cccc(N2/C(=N/c3ccccc3)CC2c2ccccc2)c1
InChIKey: HYYVFPXOOZJRTE-GHVJWSGMSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.42, ALogP 5.38, HBA 2, HBD 0, PSA 24.83, QED 0.64
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4cc(C)on4)CC[C@]3(C)CC[C@]12C
InChIKey: SUAARKOQFKFANC-JVIXZCSZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 588.75, ALogP 7.09, HBA 7, HBD 2, PSA 118.73, QED 0.36
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(Cl)cc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: LATMRUSMLRSPOU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): CN(C)CCNc1c(Cl)cnn(C)c1=O
InChIKey: JSBHUJOPBRSVAM-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.7, ALogP 0.41, HBA 5, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CCCO4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: USWVPIKTBQTYBO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.7, ALogP 4.72, HBA 9, HBD 2, PSA 146.63, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCOCC4)n3)nn2)cc1
InChIKey: LDTLKHNKPPBMQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 417.45, ALogP 0.12, HBA 10, HBD 1, PSA 138.35, QED 0.59
Compound (SMILES): O=C(NC1CCNCC1)c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: OUOCEXLSPDHYTJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.4, ALogP 2.71, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): COc1cc(OC[C@H](C)COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)ccc1C(=O)O
InChIKey: UIPNTVPEUXIEFW-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 444.52, ALogP 5.12, HBA 6, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: HDVBNYJXZKZVTD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.47, ALogP 6.32, HBA 3, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1
InChIKey: NGTCYCHODXNDCZ-JIQFQSSQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.01, ALogP 2.93, HBA 8, HBD 4, PSA 136.91, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(C)c(C(=O)NC(C)C)c1
InChIKey: HZQGFXQCDQMBMH-HSZRJFAPSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.49, ALogP 4.45, HBA 4, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(C(C)c3ccc(C(F)(F)F)nc3)c2C)no1
InChIKey: BQXALMHYWIYSNP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.41, ALogP 4.68, HBA 4, HBD 2, PSA 83.81, QED 0.64
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WGIGUYRDKCOEFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 119.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 591.67, ALogP 4.89, HBA 10, HBD 2, PSA 115.54, QED 0.25
Compound (SMILES): O=C1CCCN1C1(C(=O)NC2CCCCC2)C(=O)Nc2ccccc21
InChIKey: PMDISCZLTLKDBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 341.41, ALogP 1.91, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(c1ccc(Nc2nc(NCCCO)c3ccccc3n2)cc1)N1CCOCC1
InChIKey: WNLXUQBKFUREJL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.47, ALogP 2.64, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): O=C(c1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1)N1CC2(COC2)C1
InChIKey: MPUWWZVKDOZSKH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 411.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XFAVZONVWGLJFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 489.95, ALogP 4.31, HBA 8, HBD 2, PSA 114.17, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCc5ccccc5)ncc34)CC2)cc(C)n1
InChIKey: RIXYJFUGGXKHPG-MCZWQBSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.7, ALogP 5.55, HBA 7, HBD 2, PSA 96.17, QED 0.33
Compound (SMILES): N#CC1=C(C#N)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIKey: BICGNNHNJDMZOI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 344.44, ALogP 5.26, HBA 4, HBD 0, PSA 64.65, QED 0.74
Compound (SMILES): Fc1ccc2c(-c3ccccc3)n[nH]c2c1
InChIKey: VEUGAPJJAWVQQB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(-c2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIKey: NZJUZMCRXGTGKJ-FQEVSTJZSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 451.57, ALogP 3.4, HBA 6, HBD 2, PSA 109.77, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1Br)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: IWFQVSGYNPFMKJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.19, ALogP 2.51, HBA 7, HBD 1, PSA 107.88, QED 0.53
Compound (SMILES): Nc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1.[Na+]
InChIKey: YDHHAHBDZWAHAH-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.33, ALogP 3.73, HBA 4, HBD 2, PSA 89.1, QED 0.55
Compound (SMILES): COc1cc(-c2cc3[nH]c4ccc(C5CCNCC5)cc4c3c(C)c2C)cn2ncnc12
InChIKey: KFJDSCWFLGCINB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 in HEK-Blue hTLR7 cells assessed as reduction in gardiquimod-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 425.54, ALogP 5.12, HBA 5, HBD 2, PSA 67.24, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Cl
InChIKey: ULJWNGPIHAALKF-ORXGBHRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 436.63, ALogP -1.85, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): Cc1cc(-c2cnn3ncccc23)nc(N(C)C)n1
InChIKey: RHBUYSUDICTPKE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 254.3, ALogP 1.56, HBA 6, HBD 0, PSA 59.21, QED 0.69
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(Br)cc23)cc1
InChIKey: GQUHVSJCRRXBRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 304.15, ALogP 3.4, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: IERDXPUHGSILLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58