lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(=O)c2cn(CCCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIKey: YEVGQNQEVZROBS-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 0, PSA 52.29, QED 0.43
Compound (SMILES): CCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
InChIKey: VDDZOFLILWFGHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected with Kinase-Glo® Plus kinase luminescent assay by measuring the amount of the remaining Kinase in the solution after the kinase reaction was completed. Kinase reaction was performed in a 384-well white plate (Greiner), 1 μL of tested compound or control DMSO was added into each well containing 5 μL reaction buffer [10 mM Tris-HCl pH 7.5, 50 mM NaCl, 3 mM MgCl2.1 mM DTT (dithiothreitol), 0.05% CHAPS (3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate, 3-(3-cholaminopropyl)-dimethylamino-1-propanesulfonic acid), and the reaction buffer was supplemented with 12 μM of substrate, D-myo-Phosphatidylinositol-4,5-bisphosphate (4,5-phosphatidyl inositol diphosphate) and 2 μM ATP (adenosine triphosphate). And then 4 μL reaction buffer containing 62.5 nM PI3Kα or non-PI3Kα control was added to initiate the kinase reaction. After reaction was performed for 1 hour at room temperature, 10 μL of Kinase Glo-Plus mixture was added and incubated for 1 hour to quench the reaction. The chemiluminescence value was detected with EnVision 2104 multifunctional microplate reader (Perkinelmer).
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 612.64, ALogP 2.29, HBA 11, HBD 1, PSA 134.5, QED 0.42
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: RNBXOFWTDUMHKR-AGRJPVHOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.63, ALogP 6.91, HBA 3, HBD 1, PSA 47.56, QED 0.22
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: VHVYAGBATLGILC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 548.64, ALogP 4.34, HBA 5, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CNRYLKFYUQFBTO-ZRFXXKAJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 3962.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C3CCC(=O)N3)[C@@H](C)O)CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCSC)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)O)CSSC[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: HLDFCNVDDLLNAF-KUGIAWMBSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 5116.94
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: ZHOYYYIBRLNRRU-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.9, ALogP 3.96, HBA 5, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): CCc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NC)c3Cl)c2n1
InChIKey: CDFYZZFEUAFXCN-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 590.45, ALogP 5.6, HBA 5, HBD 1, PSA 88.6, QED 0.39
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)(C)C)c1
InChIKey: SKILMTRXKCIESJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 559.75, ALogP 6.21, HBA 8, HBD 1, PSA 107.36, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: UAEFPHNMFTWWBW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.4, ALogP 4.18, HBA 3, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): CN1CCC2(CC1)CN(c1cc(C(=O)Nc3cc4cc(-c5cnn(C)c5CN5CCCCC5)cnc4cn3)ccn1)C2
InChIKey: ORBGAYJLDUBVKM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.73, ALogP 4.2, HBA 9, HBD 1, PSA 95.31, QED 0.37
Compound (SMILES): N#Cc1cccc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: WBFXVACNPXAFRK-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 3281 nM (pChEMBL 5.480000019073486)
Descriptors: MW 547.61, ALogP 4.54, HBA 6, HBD 3, PSA 122.89, QED 0.27
Compound (SMILES): CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIKey: KNKBXFUDTNASDX-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 419.41, ALogP 2.56, HBA 6, HBD 4, PSA 107.62, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCC(=O)NO)n[nH]c3c2)c1
InChIKey: CWVHTMDIWNFNQO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.39, ALogP 2.85, HBA 5, HBD 4, PSA 116.34, QED 0.38
Compound (SMILES): O=C(O)c1csc2cc(N3CCC(F)(COCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)ccc12
InChIKey: VFTQYOGILHKZQY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 574.6, ALogP 7.68, HBA 6, HBD 1, PSA 75.8, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(O)c(C(=O)O)c1
InChIKey: FMTGIWPRRZNPAR-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as dissociation constant using PLP as substrate incubated for 5 mins by fluorescence analysis
Measurement: Kd = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 341.15, ALogP 4.04, HBA 3, HBD 4, PSA 98.66, QED 0.63
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCC3(CCCCC3)NC2)nc1-c1c[nH]c2ccccc12
InChIKey: CYFIMAMUCGZHIA-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.49, ALogP 5.51, HBA 4, HBD 3, PSA 65.63, QED 0.51
Compound (SMILES): COc1ccc(N(C)C(=O)NC2COc3ccc(Br)cc3C2)cc1Cl
InChIKey: CQCQYPFIDPCFJI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.71, ALogP 4.26, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): C[C@H](c1ccccc1)n1cncc1C(=O)N1CCN(C2CC2)c2ccccc21
InChIKey: LRVQGFKSRFYBMY-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 372.47, ALogP 4.12, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1C(F)(F)F
InChIKey: RFWMQDCIHCMWHS-USYAYNFISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 495.93, ALogP 8.31, HBA 1, HBD 2, PSA 53.09, QED 0.21
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(Cl)cc1
InChIKey: GCPQQOBOYKBWPO-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 602.14, ALogP 5.07, HBA 10, HBD 2, PSA 113.33, QED 0.29
Compound (SMILES): CC(C)C1Nc2c(C(=O)O)cccc2C2C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC12
InChIKey: NUFQCYGMDGDPAI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 446.96, ALogP 5.61, HBA 5, HBD 2, PSA 92.47, QED 0.35
Compound (SMILES): C=C(C)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: BMFJNINKASGUDG-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: SBYSRKMRPJRSPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.83, ALogP 5.55, HBA 4, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC5(CCNC5)C4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: RLSTVRSFIFFZGV-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.61, ALogP 4.24, HBA 9, HBD 2, PSA 100.34, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: BIJOFIPILXKNKU-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.38, ALogP 3.51, HBA 5, HBD 4, PSA 102.93, QED 0.53
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O
InChIKey: OTBHAYAYGBSHCF-IFDNYZKCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to human partial length TRKA expressed in mammalian expression system by kinomescan method
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 826.93, ALogP 5.34, HBA 12, HBD 1, PSA 156.66, QED 0.13
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)C(C)C
InChIKey: PENHSEMWUAVJPD-CSYZDTNESA-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 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1169.4
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: FYJKKFHJPFYDJN-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.34, ALogP 2.69, HBA 5, HBD 1, PSA 76.88, QED 0.76
Compound (SMILES): CC1(C)C(=O)c2ccccc2N1Cc1ccccc1OC(F)F
InChIKey: BSVSFPVFEQPRJW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expressed in Escherichia coli BL21(DE3) by SPR analysis
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 317.34, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CN(C)CC(C)(C)COc1cc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)ncc1C#N
InChIKey: MADSRQSZSPYHKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.52, ALogP 4.05, HBA 7, HBD 1, PSA 111.45, QED 0.56
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: BKBWRKHZOTYXSN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 476.52, ALogP 5.69, HBA 4, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(CC(=O)c3ccccc3)C2=O)cc1
InChIKey: PYJCDVFOTXYSPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 48660 nM (pChEMBL 4.309999942779541)
Descriptors: MW 372.4, ALogP 1.49, HBA 5, HBD 1, PSA 114.61, QED 0.63
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(F)(F)C2)n1
InChIKey: QMHUJIIEWHXQPO-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 415.49, ALogP 3.14, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)[C@@H](C)C2)n1
InChIKey: LZMLDTRNPXORID-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.54, ALogP 2.83, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ZMCCTUGKELKLJP-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 408.51, ALogP 5.35, HBA 3, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(NC4CCCCC4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: HEEYNLWJZKQICO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.52, ALogP 3.95, HBA 7, HBD 3, PSA 143.43, QED 0.35
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: UTKUVLWIEWNEAC-RYUDHWBXSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.94, ALogP 3.62, HBA 9, HBD 3, PSA 115.41, QED 0.54
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(OC)c(OC)c2)sc2c1C(C)CCC2
InChIKey: CGBSCEYRGGKKMU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 434.58, ALogP 5.19, HBA 6, HBD 2, PSA 68.82, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)no1
InChIKey: WXCNSSWBIBTGOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 409.45, ALogP 3.95, HBA 8, HBD 4, PSA 126.23, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(C2CCC(F)(F)CC2)n1
InChIKey: PRRASGDTJZCMFH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.67, ALogP 4.44, HBA 7, HBD 3, PSA 124.52, QED 0.43
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)(F)F)s3)cnc21
InChIKey: VBYDZMQKWHOANY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.39, ALogP 2.71, HBA 6, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(=O)N(C)C)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: OVUQWMJAPXXHNW-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.62, ALogP 4.43, HBA 9, HBD 0, PSA 102.41, QED 0.31
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4cccnc4)cc3)cc21
InChIKey: GRKMEAMBNBGKDG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.46, ALogP 4.09, HBA 3, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc3c4c(Cl)cccc4nn3c2)cc1
InChIKey: BXIRTMUDNXUEDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.76, ALogP 4.21, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c(F)c4)c4c(N)nccn34)C2)COC1
InChIKey: ZECBQBFHNONJLH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 597.57, ALogP 4.53, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): COc1ccc(-c2ccccc2)c2ncc(NC(=O)N3CCC(C)(O)CC3)nc12
InChIKey: NOMQVKMCNFREHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in NECA-induced cAMP level incubated for 15 mins by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 3.68, HBA 5, HBD 2, PSA 87.58, QED 0.71
Compound (SMILES): C[C@@H]1CN(CC[C@H]2CC[C@H](NC(=O)N(C)C)CC2)CCc2ccc(Cl)cc21
InChIKey: IDTLNOOYTVGUDL-MBOZVWFJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 194.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 391.99, ALogP 4.52, HBA 2, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: YEUXYLMZOGKIDT-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.92, ALogP 4.12, HBA 5, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(F)c(O)c3)n2)cc1
InChIKey: RNUFYRVEMHILHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 558.64, ALogP 5.13, HBA 7, HBD 4, PSA 132.89, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccncn1
InChIKey: RENZLBNPFMPSLN-CQSZACIVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 377.42, ALogP 3.59, HBA 5, HBD 1, PSA 71.01, QED 0.75
Compound (SMILES): N[C@H]1CCCN(c2ccnc3ccc(-c4c[nH]c5ncccc45)cc23)C1
InChIKey: YJCXYZMWVUGXRW-HNNXBMFYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 343.43, ALogP 3.71, HBA 4, HBD 2, PSA 70.83, QED 0.58
Compound (SMILES): CCC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccoc1
InChIKey: RQNONNMTERDTMT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.31, ALogP 2.25, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZYRYSVUWRJOIGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.45, ALogP 3.42, HBA 5, HBD 1, PSA 91.39, QED 0.66
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(Cl)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: DHPJCEDRJOCXBO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.15, ALogP 5.06, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1cc2c(-c3ccsc3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: UNBSZVHADOJULV-NHCUHLMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.62, ALogP 3.8, HBA 6, HBD 4, PSA 98.91, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2O)CC1.Cl
InChIKey: DBRHHDKRSBRXQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.55, ALogP 3.4, HBA 5, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): C[C@H](CS)C(=O)N1CCCC[C@@H]1C(=O)O
InChIKey: FFNRAOIWXHDKFF-HTQZYQBOSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 231.32, ALogP 1.02, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): COc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cn3nnc(C)n3)CC2)nc1
InChIKey: JQTRFEYTVDZWMO-XBXARRHUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.96, ALogP 2.44, HBA 8, HBD 0, PSA 89.27, QED 0.49
Compound (SMILES): CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)(C)C)c1
InChIKey: IJAQKLZXRPAQPR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 531.7, ALogP 5.43, HBA 8, HBD 1, PSA 107.36, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(N3CCSCC3)nc(-c3cc(C)c(OCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: MIOZVZXMDSXPLF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.63, ALogP 4.15, HBA 9, HBD 2, PSA 106.04, QED 0.25
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cccc4[nH]nnc34)nc(N3CCOCC3)n2)cc1
InChIKey: AYZHRBGCNNTSSU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.47, ALogP 2.14, HBA 9, HBD 1, PSA 122.25, QED 0.49
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC)c(C3=CCN(C)CC3)c2)n1
InChIKey: GOCBKOQITCNXIM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 339.44, ALogP 3.3, HBA 6, HBD 2, PSA 62.31, QED 0.87
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCC[C@H](O)C6=O)ccc54)ncn3)CC2)n1
InChIKey: WYCBJYYEIKRIBR-QFIPXVFZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.61, ALogP 3.21, HBA 10, HBD 1, PSA 120.95, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3)nc2-c2ccccc2O)cc1
InChIKey: ZDSNVUBPYVGNKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 43440 nM (pChEMBL 4.360000133514404)
Descriptors: MW 460.44, ALogP 3.97, HBA 6, HBD 2, PSA 111.1, QED 0.48
Compound (SMILES): Cc1c(NC(=S)Nc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIKey: ZNMSKFVKBVCPAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by FRET assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.45, ALogP 3.02, HBA 6, HBD 2, PSA 69.45, QED 0.68
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3ccccc3)c1)C2=O
InChIKey: MGGCXTKDCMPNFI-QHCPKHFHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): CCC(=O)c1ccc(-c2cn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: LCLIMBTUYGEBNJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 683.76, ALogP 6.5, HBA 10, HBD 1, PSA 128.79, QED 0.15
Compound (SMILES): Cc1cnc(CNC(=O)[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)o1
InChIKey: QVAQHDPTKGLOAR-UQBPGWFLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.56, ALogP 4.44, HBA 5, HBD 2, PSA 93.46, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2cc(C(C)(C)C)ccc2O)CC1.Cl
InChIKey: BEIORROWZLRWNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in Sf9 cells measured after 10 mins by luminescence based assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 439.6, ALogP 4.63, HBA 5, HBD 2, PSA 65.04, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(F)c2[nH]c(C(=O)O)cc12
InChIKey: SGZRXDCBLUFTLI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.72, ALogP 4.44, HBA 2, HBD 4, PSA 94.22, QED 0.55
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)CCC3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: ULKPWZSJDGLNAA-ZWOKBUDYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.97, ALogP 4.4, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(F)cc1
InChIKey: CCISHBRGIHSAAJ-NJDAHSKKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 475.86, ALogP 4.17, HBA 5, HBD 0, PSA 80.75, QED 0.41
Compound (SMILES): O=C(NO)C1CN(S(=O)(=O)c2ccc(Cc3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: GECQWJIDJVZVGO-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 594.51, ALogP 2.61, HBA 6, HBD 2, PSA 124.09, QED 0.32
Compound (SMILES): O=C(N1CCN(Cc2nc3cc(Cl)ccc3n3cccc23)CC1)n1cncn1
InChIKey: FCISKVILAJBBSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.85, ALogP 2.52, HBA 7, HBD 0, PSA 71.56, QED 0.52
Compound (SMILES): O=c1c(NCc2ccccn2)c(Nc2ccc3c(c2)OCO3)c1=O
InChIKey: ZEYYGLIHJGBVNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole-cell manual patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.31, ALogP 1.76, HBA 7, HBD 2, PSA 89.55, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIKey: HWTFMLLJQLAKMY-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): CCCCCn1cc(-c2cccc3ccccc23)nc1N.Cl
InChIKey: AFCKTOJDXSDWFJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 279.39, ALogP 4.48, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1cccc2ncccc12
InChIKey: WCAINJBWSRBACN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
Descriptors: MW 394.44, ALogP 4.43, HBA 5, HBD 3, PSA 95.59, QED 0.41
Compound (SMILES): Cc1cc(N)c(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: SUWPPHINMDKNHG-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 406.49, ALogP 2.23, HBA 6, HBD 3, PSA 102.4, QED 0.56
Compound (SMILES): COc1ccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)C(C)CCC3)cc1OC
InChIKey: GMPOQIKLVNCGSO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 462.64, ALogP 5.97, HBA 6, HBD 2, PSA 68.82, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: SWYGRNWLOHIUCT-YLWSWUGYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 3384.96
Compound (SMILES): CC/C=C1\C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3OC)cc21
InChIKey: UTKKEILKVMSISG-MLPAPPSSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) preincubated for 15 mins followed by peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.42, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CC1
InChIKey: ZXIRKTFCQFUNIX-PDGQHHTCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.56, ALogP 4.37, HBA 9, HBD 1, PSA 119.95, QED 0.6