lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(O)C[C@@H](NC(=O)c2cnc3nc(N4CCC4)ccc3c2)C1
InChIKey: ZUCNXVBPTHTHRM-XFHMXUHZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 312.37, ALogP 1.48, HBA 5, HBD 2, PSA 78.35, QED 0.9
Compound (SMILES): O=C(O)c1ccc(-c2csc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)n2)cc1
InChIKey: UJDGPGUUZCEAQL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 570.5, ALogP 7.53, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): COCC(NC(=O)C(C)C)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: IJTNSOILMGGGCG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.45, ALogP 1.76, HBA 8, HBD 2, PSA 136.35, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC[C@H](N2CC(F)(F)C2)CC1)c1cnc2nc(C3CC3)ccc2c1
InChIKey: GTZAXLIPIYHBDR-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.45, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCCCOc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: LPESWHGIWUIELX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccccc1Cl
InChIKey: FXQXGPXZBKMDDS-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.83, ALogP 4.02, HBA 2, HBD 1, PSA 49.57, QED 0.9
Compound (SMILES): COc1cc(/C=C2/CN(C(C)=O)C(Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2
InChIKey: NOOJBZHDPURBGQ-QFEZKATASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 484.55, ALogP 4.38, HBA 5, HBD 0, PSA 68.31, QED 0.54
Compound (SMILES): CCN(Cc1cc(C)n(C[C@@H]2C[C@H]2C#N)c(=O)c1)c1ccc(F)cc1
InChIKey: DGIGAYPQXQSHGW-IRXDYDNUSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 339.41, ALogP 3.48, HBA 4, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): COc1cc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc(OC)c1OC
InChIKey: GFTBZCVTMAPTNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 366.42, ALogP 2.08, HBA 9, HBD 1, PSA 94.93, QED 0.87
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)C(F)(F)F
InChIKey: XTJSOCDEDXUJKG-BHWOMJMDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.83, ALogP 5.48, HBA 4, HBD 1, PSA 64.41, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(F)cc3)CC2)cc1
InChIKey: ZLWIKBNNYLCANS-LVZFUZTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 378.43, ALogP 1.43, HBA 5, HBD 2, PSA 99.23, QED 0.36
Compound (SMILES): CCc1sc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)nc1-c1ccccc1
InChIKey: AFWXBGVTEYITGX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 99.94 nM (pChEMBL 7)
Descriptors: MW 432.4, ALogP 7.55, HBA 5, HBD 1, PSA 37.81, QED 0.35
Compound (SMILES): COc1cc(O)c(-c2c(O)cc(OC)c3c2C=C[C@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: KQFHENATOANHFY-PIYFIQLCSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of his-tagged SARS-COV2 S-RBD binding to C-terminal Fc-tagged human ACE2 expressed in HEK293 cells incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 682.94, ALogP 11.72, HBA 6, HBD 2, PSA 77.38, QED 0.26
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2nnc(C(F)(F)F)s2)n1
InChIKey: FODYTDYTISQCDH-RDBSUJKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin 2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.5, ALogP 3.68, HBA 8, HBD 1, PSA 96.79, QED 0.6
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccc(O)cc4)cc23)CC1
InChIKey: RCYSTJOLZKZVOO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 431.49, ALogP 5.48, HBA 4, HBD 2, PSA 62.38, QED 0.45
Compound (SMILES): CC(=O)N1c2ncc(NC(=O)CCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C
InChIKey: PKSIZFDDWHDTHP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.99, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC(F)(F)F)ccc2OC)c1C
InChIKey: ZSZJABABZZLXKC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 520.55, ALogP 6.21, HBA 7, HBD 1, PSA 87.5, QED 0.34
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: XEGSXAZIAWXAJO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 476.45, ALogP 4.96, HBA 5, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12
InChIKey: OEXMEVPQEPHTAQ-IDUWFGFVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 401.8, ALogP 4.5, HBA 2, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): COc1ccc(-n2ncc3c(Nc4ccc(OC)c(Cl)c4)ncnc32)cc1
InChIKey: JUHSCKFRDYSOPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.82, ALogP 4.23, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2cc(C(=O)O)ccn2)C1
InChIKey: VSRLEVVHROGUMA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.43, ALogP 7.37, HBA 7, HBD 1, PSA 107.04, QED 0.24
Compound (SMILES): O=C1N[C@H]2C[C@@H](C2)OCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: LAQCQSKKZIRXFW-MHEUCROKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 369.43, ALogP 2.97, HBA 6, HBD 3, PSA 101.16, QED 0.66
Compound (SMILES): COc1cc(Cl)c2c(c1)n(Cc1cnccc1C)c(=O)c1cncn12
InChIKey: JAFQLIBAKORRJE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.8, ALogP 3.06, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): O=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12
InChIKey: ZFGIVIZXCYOWBK-CMDGGOBGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.27, ALogP 3.23, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4CC[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: VNPAAQMJTUDGSS-ITZJAJSESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474, ALogP 4.73, HBA 6, HBD 1, PSA 75.13, QED 0.62
Compound (SMILES): Cn1cnc2c(c(-c3ccc(O)c(C#N)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: OMQBAUBAIKPPEO-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.84, ALogP 2.67, HBA 8, HBD 2, PSA 125.83, QED 0.51
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)CCc1cc(F)cc(F)c1
InChIKey: ZUAZJPLYYVHKFN-NAFADOBPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant N-terminal SARS-CoV-2 Main protease expressed in Escherichia coli using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.51, ALogP 1.73, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3N(C)C)cc2)nc2cnccc12)C(N)=O
InChIKey: UEAZDZJZCAHIQA-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.55, ALogP 4.58, HBA 6, HBD 2, PSA 107.93, QED 0.43
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-KKLWWLSJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(F)cc5)CC4)c3)n2)cn1
InChIKey: OIQWPSGFYFVEPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: JPCZSMLELHCSAT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.49, ALogP 1.98, HBA 5, HBD 1, PSA 94.99, QED 0.71
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccc1F
InChIKey: WIBGAALBOWXQTB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 291.33, ALogP 2.38, HBA 6, HBD 2, PSA 85.95, QED 0.76
Compound (SMILES): CC(O)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: RFAHBZIBISXXTR-BCNBBXDVSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 623.77, ALogP 2.75, HBA 8, HBD 3, PSA 106.61, QED 0.41
Compound (SMILES): CCCCCCCCCCCCOC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OCCCCCCCCCCCC
InChIKey: GCYMTCXZDCOGSU-FZNHDDJXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 771.1, ALogP 7.63, HBA 9, HBD 4, PSA 158.8, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC)C(=O)NCC(=O)N[C@H](CO)C(=O)COCC(=O)NCCCOCCOCCOCCCN
InChIKey: APZLZDDAQPRGHC-ZYIRWWKFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Binding affinity to TLR2 (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1154.52
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccc5[nH]ccc5c4)c4cn[nH]c4n3)cc2)CC1
InChIKey: OMTVOJFWRBBVMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 439.53, ALogP 4.07, HBA 7, HBD 4, PSA 100.79, QED 0.33
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)OCc3cccc(Cl)c3)cc2C2(CCCCC2)C1(C)C
InChIKey: MPKRDHKKGAKRPV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 440.97, ALogP 6.44, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): C[C@H]1CN(C)C[C@H](C)N1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: JPPAZZGREKQIKI-KBPBESRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 615.04, ALogP 2.7, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate assessed as reduction in substrate hydroxylation incubated for 5 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1439.82
Compound (SMILES): Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@@H]3CCNC3)c(C3CCCCC3)c2)CC1
InChIKey: KTKFYLCCPOUIDU-QDSLRZTOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 563.72, ALogP 3.62, HBA 6, HBD 2, PSA 77.15, QED 0.56
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(Cl)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: GFMAXHVMVVEZMW-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 623.28, ALogP 6.49, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C)nn(C)c3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: YXFNNHJWPFANTQ-OALUTQOASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 556.6, ALogP 3.02, HBA 10, HBD 3, PSA 155.21, QED 0.31
Compound (SMILES): CCCCn1c2cc(OCc3cn(Cc4ccccc4Cl)nn3)ccc2c2ccnc(C)c21
InChIKey: DYUMLJSVYXOUAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.98, ALogP 6.17, HBA 6, HBD 0, PSA 57.76, QED 0.28
Compound (SMILES): COc1cccc2c(C(=O)N[C@H]3CCN(c4ccc(C)cc4)C3)c[nH]c12
InChIKey: GMGMKERXGPBQDO-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.43, ALogP 3.49, HBA 3, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(-c2nn(C)c(=O)[nH]c2=O)cc1Cl
InChIKey: UWCDKSRVNKDYSW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.29, ALogP 3.13, HBA 7, HBD 1, PSA 94.68, QED 0.52
Compound (SMILES): O=C(Nc1nnn[nH]1)C1c2ccccc2OC2C=CC=CC21
InChIKey: MEFDXVJUTKLMFA-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.3, ALogP 1.43, HBA 5, HBD 2, PSA 92.79, QED 0.87
Compound (SMILES): O=S(=O)([O-])c1cc(I)ccc1/C=C/c1ccc(I)cc1S(=O)(=O)[O-].[K+].[K+]
InChIKey: OQPOCTJWFVNXTQ-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 592.17, ALogP 3.56, HBA 4, HBD 2, PSA 108.74, QED 0.32
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1C(F)(F)F
InChIKey: IVZHITSFSGQKAA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.3, ALogP 3.62, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: SGWUMXOWOUGLMJ-NSOVKSMOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-spiroperidol from rat D3 receptor expressed in HEK293 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 546.83, ALogP 6.05, HBA 6, HBD 2, PSA 65.62, QED 0.29
Compound (SMILES): C=C1C(O)CCC2C1(C)CCC(C)C2(C)CCC1=CC(=O)OC1O
InChIKey: QLIQMMRUUKMPEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX using arachidonic acid as substrate incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 16.54 nM (pChEMBL 7.78000020980835)
Descriptors: MW 334.46, ALogP 3.34, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): O=c1nc(Cn2nnc(-c3ccccc3Cl)n2)[nH]c2sc3c(c12)CCC3
InChIKey: QUSMQAUSFSPQAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.85, ALogP 2.83, HBA 7, HBD 1, PSA 89.35, QED 0.59
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(F)c3)n2)cc(N2CCCC2=O)c1
InChIKey: ZWTAWOULBWHGOO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 436.49, ALogP 3.26, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OCCF)nc4n23)c1
InChIKey: UKIKPPWRGOSMCX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP as substrate incubated for 30 mins by radiometric based liquid scintillation analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.43, ALogP 4.31, HBA 7, HBD 0, PSA 74.43, QED 0.4
Compound (SMILES): O=c1c2cncn2c2ccccc2n1Cc1cncnc1
InChIKey: LJXDYPITZRPEJE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.29, ALogP 1.49, HBA 6, HBD 0, PSA 65.08, QED 0.56
Compound (SMILES): O=c1c2c(Cl)ncn2c2ccccc2n1Cc1ccccn1
InChIKey: ZLLRNHZUVNVZMO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 310.74, ALogP 2.75, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: BGZOWQGJIQJZCF-YTIHOSAGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 21230 nM (pChEMBL 4.670000076293945)
Descriptors: MW 548.58, ALogP 4.44, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl
InChIKey: NFAGOVIQVGGRKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 480.85, ALogP 5.71, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): Fc1ccc(Cl)c(Sc2n[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIKey: FCLVBOUURHAHBG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using biotin-TK peptide as substrate in presence of ATP incubated for 90 mins by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 463.37, ALogP 5.34, HBA 6, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@]12Cc1ccccc1CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C2=O
InChIKey: BHXKXFKXYLMONI-BUCGATJHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1250.46
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN3CCOCC3)c2C)c1
InChIKey: FASMPXMQECOSMV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 537.66, ALogP 4.24, HBA 9, HBD 1, PSA 99.97, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: IAJUDDNMGIAOGZ-OLDNPOFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 926.14, ALogP -4.18, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CC1(C)CCc2c(sc3nc(CO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIKey: MTNSXGOLEYKZOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 426.54, ALogP 3.25, HBA 7, HBD 1, PSA 82.7, QED 0.69
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCC2N1CCCC1
InChIKey: PUEQNBHYHQKBQD-YORHAQRYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.68, ALogP 5.87, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)Cn2nnnc2N1C
InChIKey: SYBREUXDFGUGFR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.35, ALogP 1.22, HBA 7, HBD 2, PSA 104.62, QED 0.73
Compound (SMILES): CCCCCC(=O)N1C[C@H](F)C[C@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)C(C)CC
InChIKey: KKMGMVINNFYZQX-LIOLAMKISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: MMP-1:MMP-1 peptide substrate was provided as a stock solution in DMSO (6 mM). For the assay, the substrate was diluted 1× reaction buffer to a concentration of 100 μM.Procedure: The enzymatic assays were performed in 96-well microtiter plate, which allowed simultaneous monitoring of multiple reactions. For each reaction, 86 μL of 1× reaction buffer (pH 7.6), 2 μL of MMP-1 (final concentration 5.52 nM) and 2 μL of the corresponding new compound were added to each well. A stock solution of the new compound was prepared in DMSO (100 mM), and dilutions were prepared from this stock solution with DMSO. Finally, to the mixture contained in each well 10 μL of the substrate were added (final concentration 10 μM). The reaction was incubated for 4 hours at room temperature in an orbital shaker (100 rpm).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 577.7, ALogP 2.19, HBA 6, HBD 4, PSA 148.15, QED 0.14
Compound (SMILES): C[C@@H]1CCN1c1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: ROWLOFVLOJIUBH-ZTFGCOKTSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): C/C(=C\C1=CCN(C(=O)CCc2ccccc2)C(=O)C1)N1C(=O)c2ccccc2C1=O
InChIKey: KIEWLGRGIVAZSL-BMRADRMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 414.46, ALogP 3.5, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): CC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIKey: OCQXTRMPQSQDAK-HHHXNRCGSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may be measured using BT-20 breast cancer cells that express high native levels of MCT1, but do not express MCT4 and are known to those with skill in the art. Preparation of BCECF loaded cells are as described for Assay 1. Lactate transport assay is as described for Assay 1, except 10 mM L-lactate (rather than 50 mM) is added.
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 461.56, ALogP 5.06, HBA 6, HBD 1, PSA 76.82, QED 0.45
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: OJPGGLJMCHLEIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.97, ALogP 4.09, HBA 6, HBD 1, PSA 65.9, QED 0.59
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)nc12
InChIKey: QHLGODHJIZJMGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 524, ALogP 3.97, HBA 8, HBD 2, PSA 125.38, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: UZEBBZIOFFFKAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.5, ALogP 4.2, HBA 6, HBD 3, PSA 72.11, QED 0.47
Compound (SMILES): Clc1ccc(-n2cc(CNC[C@@H]3CCCOC3)nn2)c(Cl)c1
InChIKey: VSIADCQRJWOKCW-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.24, ALogP 3.09, HBA 5, HBD 1, PSA 51.97, QED 0.91
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: VDTRPZUYLDIREH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 560.66, ALogP 5.02, HBA 6, HBD 3, PSA 115.88, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccccc3)o2)ccc1Cl
InChIKey: BKOFAWBQRGSHGD-BHGWPJFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-R (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.85, ALogP 4.81, HBA 10, HBD 3, PSA 151.56, QED 0.22
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1nc2ccccc2s1
InChIKey: VCBKMQANWHYGLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 419.43, ALogP 2.54, HBA 6, HBD 4, PSA 111.55, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncccc12
InChIKey: VBKHXXPYOSWXSA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.09, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: WIQKPAGMWRUXEO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 503.54, ALogP 3.94, HBA 7, HBD 2, PSA 127.71, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5cnn(C)c5)cc34)ccn2)C[C@H](C)O1
InChIKey: HBXHVLCJHPPPMZ-GASCZTMLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.48, ALogP 3.64, HBA 6, HBD 1, PSA 71.86, QED 0.58
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: YNCGRKJFZYSNRE-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 317.27, ALogP 1.1, HBA 3, HBD 5, PSA 106.11, QED 0.43
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: UDKGTLKMPMSTQV-PYFQUHSISA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 565.92, ALogP 4.82, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nn2)cc1
InChIKey: MSUMULVHTXISHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 37.75 nM (pChEMBL 7.420000076293945)
Descriptors: MW 537.94, ALogP 2.73, HBA 9, HBD 1, PSA 154.55, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCNc1cccc2c1C(=O)N(C1CCC(=O)NC1)C2=O)C(=O)Nc1ccccc1
InChIKey: MJUPNPDGYKEWIL-SHXCFHCCSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 defatty-acylase activity measured after preincubation by HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 835.12, ALogP 7.27, HBA 9, HBD 5, PSA 167.2, QED 0.02
Compound (SMILES): O=C(NO)c1ccc(Cn2cncn2)cc1
InChIKey: XMKZYHJMXTXHDZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 218.22, ALogP 0.45, HBA 5, HBD 2, PSA 80.04, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)nc1
InChIKey: KAXDXWPTWPNBAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.72, ALogP 3.33, HBA 8, HBD 1, PSA 123.1, QED 0.5
Compound (SMILES): CCCCCCCCO[C@H]1[C@H](OC(C)=O)[C@@H](Cn2c(=O)c3c(ncn3C)n(C)c2=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIKey: ULRHCYOCEJDOSG-BHTKNAKBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 580.64, ALogP 1.33, HBA 14, HBD 0, PSA 159.18, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(CNC(=O)c3cncc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)n3)cn2)CC1
InChIKey: DCERKBJMFDNXOI-HHHXNRCGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 567.03, ALogP 3.01, HBA 9, HBD 2, PSA 115.82, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cn1
InChIKey: JPWMVLOPYTXASB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.41, ALogP 2.22, HBA 7, HBD 2, PSA 103.02, QED 0.75
Compound (SMILES): CNCc1cc(C)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: YZXSIGGVKBZQGJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) in presence of ATP
Measurement: IC50 = 7471 nM (pChEMBL 5.130000114440918)
Descriptors: MW 350.4, ALogP 3.19, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: MIJWCIIAFVQEQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): CCOc1cc(N)n2nc(Nc3cc(OC)ccn3)c(C#N)c2n1
InChIKey: PSVVFOKDFJMUAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.33, ALogP 1.73, HBA 9, HBD 2, PSA 123.38, QED 0.73
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)s2)C1c1cccnc1
InChIKey: GNBRVHKHSXLPAT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 810.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 379.49, ALogP 4.3, HBA 5, HBD 2, PSA 65.46, QED 0.52
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(N2CCOCC2)cc1
InChIKey: AUJRLIIKYCIXHN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 273.34, ALogP 1.38, HBA 4, HBD 1, PSA 53.93, QED 0.89
Compound (SMILES): COc1ccc(-c2coc3ccccc3c2=O)cc1N
InChIKey: FMDVICPTGUSZQW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41738
Assay: Inhibition of TCDD binding to rat liver cytosol AhR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cc(C#N)c2cnc3[nH]ccc3c21
InChIKey: DJIKUSMBQDBTBQ-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1cccnc1
InChIKey: JVLUFFYZJFGVGB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.63, ALogP 5.23, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): Cc1nn(C)c2cc(N(C(=O)NCCCn3cncc3C)C3CCN(C)CC3)ccc12
InChIKey: FLQPPVODRZFDGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 423.57, ALogP 3.09, HBA 6, HBD 1, PSA 71.22, QED 0.62
Compound (SMILES): CC(C)=CCc1ccc(O)c([C@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O
InChIKey: JIIKZACQDAPJRU-HSZRJFAPSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human SOAT2 expressed in mouse AC29 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.46, ALogP 4.08, HBA 5, HBD 4, PSA 97.99, QED 0.6
Compound (SMILES): CC[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KDIUXOKNJHLPLN-BHWOMJMDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 493.46, ALogP 6.55, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(/C=N/Nc3ccccc3)cc2)CC1
InChIKey: SHZWMGOYFVBFCQ-XDJHFCHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using tyramine hydrochloride as substrate incubated for 30 mins followed by substrate addition and measured after 5 mins by spectrophotometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 294.4, ALogP 2.88, HBA 4, HBD 1, PSA 30.87, QED 0.69