lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)ccc2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: NWJHUIUKWIDBNZ-KRWDZBQOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4cccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: QOIJTELOSKKPNI-PSTIOWGYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 692.24, ALogP 7.33, HBA 11, HBD 2, PSA 119.9, QED 0.18
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: LKBHXIGARNMCAY-UQKRIMTDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 414.37, ALogP 0.87, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)C3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21
InChIKey: LCYVCWZTHVYHSH-LJQANCHMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Displacement of 125I-labeled angiotensin I from from human plasma renin by gamma counter based competitive radioimmunoassay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 429.52, ALogP 1.57, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2nnc(N)o2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RDFLIMPCLPMKOW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 373.46, ALogP 1.39, HBA 5, HBD 4, PSA 144.45, QED 0.31
Compound (SMILES): O=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: VKFYQLQUQJGLMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.19
Compound (SMILES): Cn1cc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CC4)cn1
InChIKey: DYAFJLRLMLTUOD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.37, ALogP 2.71, HBA 5, HBD 2, PSA 85.41, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: CDQCXYLWMPOTMJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.62, ALogP 3.89, HBA 6, HBD 2, PSA 109.32, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1c(Br)ccc(C(F)(F)F)c1Br)c1ccc2c(c1)OCO2
InChIKey: DBTFQHXBNQOCMQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 3563 nM (pChEMBL 5.449999809265137)
Descriptors: MW 526.13, ALogP 5.09, HBA 4, HBD 2, PSA 59.59, QED 0.54
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCS(C)(=O)=O)c4)c3n2)C1
InChIKey: LSWRRAICGUIZHV-PUAOIOHZSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 633.6, ALogP 3.71, HBA 11, HBD 2, PSA 144.65, QED 0.3
Compound (SMILES): C[C@H]1CN(C(=O)OCCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl
InChIKey: PWJPEYUHWFWQON-RSAXXLAASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 16.61 nM (pChEMBL 7.78000020980835)
Descriptors: MW 484.51, ALogP 2.58, HBA 8, HBD 0, PSA 132.18, QED 0.32
Compound (SMILES): CN(C)[C@@H]1CCC2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C1C2
InChIKey: JWZZNXBVTPKFMS-PTXATLKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from DOR in rat brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.31, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN[C@H](C)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: KMQDMKOHXUMLRM-SECBINFHSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 348.86, ALogP 3.37, HBA 4, HBD 3, PSA 65.61, QED 0.63
Compound (SMILES): C=CC(=O)NCCc1cc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c(F)c1
InChIKey: CKKVVCFCTMZGEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 20 hrs by competitive fluorescence polarization assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.45, ALogP 1.77, HBA 8, HBD 4, PSA 144.03, QED 0.37
Compound (SMILES): Nc1ncc(-c2cc(N3CCCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: OAQVECHOBPSHIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 425.37, ALogP 1.72, HBA 9, HBD 1, PSA 119.59, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2CN2CCCC2)c(OC)c1
InChIKey: REJOEPDAOOKSDR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.66, ALogP 4.68, HBA 7, HBD 0, PSA 45.48, QED 0.48
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCNCC3)cc2)cnc1N)C(F)(F)F
InChIKey: MNVVQKUMHODWHU-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.45, ALogP 1.17, HBA 7, HBD 4, PSA 116.4, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: QASIQJGISCBDLW-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.45, ALogP 5.06, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](COc2ccccc2)C(=O)N1
InChIKey: SRYMKGGHZKBXNG-AWCRTANDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.72, ALogP 2.89, HBA 6, HBD 3, PSA 126.07, QED 0.48
Compound (SMILES): CCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: XEPLKXYXNJMMCI-WUKNDPDISA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.47, ALogP 5.58, HBA 2, HBD 1, PSA 54.37, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc([C@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@@]4(C)c2cccc(NC(=O)OC(C)(C)C)c2)c1
InChIKey: HWPGSJXNDFFMTJ-VQVMIVEFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 553.66, ALogP 5.88, HBA 8, HBD 2, PSA 107.59, QED 0.48
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIKey: BKQZGVPRPNNNDW-WOUKDFQISA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 531.2, ALogP -0.96, HBA 14, HBD 6, PSA 257.52, QED 0.19
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)C=CC(C)(C)O3)CC1
InChIKey: RZEDKDVYRYOESM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 33.34 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.55, ALogP 4.21, HBA 4, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(CC)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LPIMTGUUCGCWLK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 41.58 nM (pChEMBL 7.380000114440918)
Descriptors: MW 648.3, ALogP 10.1, HBA 6, HBD 0, PSA 59.01, QED 0.11
Compound (SMILES): c1ccc(COc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: GSVSRJBZRJBGOQ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.36, ALogP 4.28, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): Cl.Nc1c(F)cc(C(CO)NC2CCCC2)cc1Br
InChIKey: JVACREQONILIGM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.2, ALogP 2.74, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c(Cl)c4)ncc3F)cc2n1C(C)C
InChIKey: GYFNRQGETQTKEM-PSTIOWGYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 692.24, ALogP 7.33, HBA 11, HBD 2, PSA 119.9, QED 0.18
Compound (SMILES): O=C1OC(Cc2cc(F)ccc2F)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: OUTDHZYYTZKKEI-IKJXHCRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(N5CCOCC5)c(F)c4[nH]3)C[C@H]2C)n1
InChIKey: TZAGAEQMJDXULY-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 607.64, ALogP 3.63, HBA 10, HBD 1, PSA 108.3, QED 0.34
Compound (SMILES): COc1ccc2[nH]c3c(C)c(C)ccc3c(=O)c2c1
InChIKey: SEVGTQHWWAYAQR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING (137 to 379 residues) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 253.3, ALogP 3.31, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIKey: UWZPYIYJKLYIHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.5, ALogP 3.75, HBA 5, HBD 1, PSA 75.76, QED 0.75
Compound (SMILES): Cc1ccc(OCc2ccccc2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: DSCVFKPFUNUVRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 472.51, ALogP 6.42, HBA 4, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc4ccccc43)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: DUXRORPYFPYESF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 536.52, ALogP 6.05, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(F)ccc12)C(=O)O
InChIKey: SQXIAJNIFTZJMD-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding Assay: Microplates were coated with recombinant human integrin αVβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.61, ALogP 3.75, HBA 8, HBD 3, PSA 112.5, QED 0.28
Compound (SMILES): O=C(O)c1ccc(/C=C/c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: WYDKQIDQSWKBHJ-RMKNXTFCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.82, ALogP 6.88, HBA 3, HBD 2, PSA 79.12, QED 0.34
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(Oc4ncc(Cl)cc4Cl)c3)c2c1
InChIKey: LETNDJKCUWOYQZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 401.21, ALogP 5.69, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-MMAVNDQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from recombinant human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3c(=O)oc4ccccc43)[C@H](C)C2)cn1
InChIKey: BMVSBLODQFXGED-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 548.55, ALogP 3.66, HBA 10, HBD 0, PSA 106.59, QED 0.36
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1
InChIKey: AJRCHNXNYNADRQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.55, ALogP 3.13, HBA 6, HBD 1, PSA 80.28, QED 0.84
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2
InChIKey: KCALPMNDTLQRTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Enzymatic Activity Assay: The enzymatic activity of Wild Type HPK1 (MAP4K1) Kinase was measured in the presence or absence of an inhibitor compound of the present disclosure by preparation of a reaction mixture containing a fluorescein tagged peptide (2 micromolar final concentration), ATP (Adenosine Triphosphate, 500 micromolar final concentration) and Wild Type kinase (6 nM final concentration) in a buffer system comprising 50 mM HEPES (Buffer), 3 mM MgCl2, 5% w/v Trehalose, 0.01% Brij 35 (Detergent), 0.1% Pluronic F127 (Surfactant), 0.1 mM EDTA (Ethylenediaminetetraacetic acid), 0.1 mM EGTA (ethylene glycol-bis(β-aminoethyl ether)-N,N,N′,N′-tetraacetic acid) and 1 mM DTT (Dithiothreitol) and at a pH of 7.4. The reactions were quenched by the addition of EDTA to a final concentration of 25 mM. A Caliper EZ reader was used to measure the extent of substrate to product conversion.The peptide substrate used in the HPK1 assay was designed based on the amino acid sequence surrounding serine residue 376 of SLP76-Lymphocyte cytosolic protein 2 (a known intracellular substrate of HPK1). This sequence SSFPQSAsLPPYFSQ was modified as follows for use in Caliper assays of HPK1: the serine residues on either side of serine 376 were replaced with alanine, three lysine residues were added at the N-terminus and a fluorescein tag (FAM) was attached to the C-terminus to produce the sequence, FAM-FPQAAsLPPYFAKKK.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 516.38, ALogP 4.97, HBA 7, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6cc7ccccc7c7ccccc67)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: BWLIWSKMFJDEAA-NJVYLJTFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 65450 nM (pChEMBL 4.179999828338623)
Descriptors: MW 849.65, ALogP 2.24, HBA 19, HBD 7, PSA 316.76, QED 0.1
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OCC(=O)O)cc3)c2)cc1
InChIKey: NUVYCAHOYFZZTL-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.46, ALogP 4.92, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCN1CCNCC1)C(=O)N2.Cl.Cl
InChIKey: YXTMUEVXTIJYQT-IFCOVLIBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.5, ALogP 1.89, HBA 8, HBD 3, PSA 104.29, QED 0.28
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)c(O)c1
InChIKey: FEOHXROQJUYQAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 310.35, ALogP 2.82, HBA 4, HBD 4, PSA 77.51, QED 0.59
Compound (SMILES): CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(O)cc1
InChIKey: RUNXUUCDTNJFME-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of NAMPT (unknown origin)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.37, ALogP 3.71, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): COCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: AKCZUFCLWGYEFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 357.41, ALogP 1.34, HBA 8, HBD 2, PSA 120.61, QED 0.57
Compound (SMILES): COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
InChIKey: LAAJQZRMLUJAGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 450.47, ALogP 2.64, HBA 8, HBD 1, PSA 155.07, QED 0.35
Compound (SMILES): CNC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1
InChIKey: GOVAEEIQDCTMOG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR transfected in human LS180 cells cotransfected with luciferase reporter plasmid p2A4-Luc assessed as transcriptional activity incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.33, ALogP 2.21, HBA 4, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: LDMLSQIPOAYONH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 624.21, ALogP 4.92, HBA 10, HBD 1, PSA 95.83, QED 0.29
Compound (SMILES): NCC(=CF)COc1ccc(F)cc1
InChIKey: QKYYQNSBMPNWOO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.2, ALogP 2.02, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCCc3ccccc3)c(=O)c2cc1OC
InChIKey: YSSDUBPHPZLGSB-RMKNXTFCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S immuno proteosome beta1i subunit (unknown origin) assessed as substrate hydrolysis using Z-Leu-Leu-Glu-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.46, ALogP 2.93, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): C#CCN(C)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: FOGVZOPDYOPZAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 502.66, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)ccc1Cl
InChIKey: CHASCXJSQPTGKE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 316.7, ALogP 2.23, HBA 3, HBD 3, PSA 103.02, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: JACUNCNAGINCQW-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 517.54, ALogP 3.71, HBA 9, HBD 0, PSA 89.27, QED 0.4
Compound (SMILES): Fc1cc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)ccc1Cl
InChIKey: FNNNBFYNDLVVGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 373.86, ALogP 4.54, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)c1cc(Cl)nc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)c1
InChIKey: MJTXQVLFZPHAOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 590.1, ALogP 5.65, HBA 6, HBD 2, PSA 118.37, QED 0.24
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccccc6)c5c4)[nH]n3)cc2)CC1
InChIKey: JTYYECWUMLHCSJ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 13.02 nM (pChEMBL 7.880000114440918)
Descriptors: MW 505.63, ALogP 5.23, HBA 6, HBD 3, PSA 90.87, QED 0.28
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: KGKBNSYYGXHYPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COc1ccc(C(=O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KBXAUUMMWQQIIR-DTKTUBKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(C)C1)c(=O)n2C
InChIKey: BKFQDJSERMBSAM-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.46, ALogP 2.61, HBA 8, HBD 1, PSA 80.87, QED 0.58
Compound (SMILES): Cn1cc2cc(-c3ccc(NC[C@@H]4CC45CCN(CC4CCOCC4)CC5)nn3)ccc2n1
InChIKey: HQZKTVUTROSHLA-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic acetylcholine M2 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.6, ALogP 3.97, HBA 7, HBD 1, PSA 68.1, QED 0.62
Compound (SMILES): CC1(C)c2cc(N3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: LWMPTEZPBQOOSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 518.61, ALogP 5.72, HBA 6, HBD 0, PSA 64.8, QED 0.32
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: YGTFMMNUBBGVSN-WFNDOTKZSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to N-terminal 6-His tagged human LRH-1 LBD (299 to 541 residues) expressed in Escherichia coli BL21-(DE3) assessed as dissociation constant of SRC3 using FAM-labeled +H3N-KKENNALLRYLLDRDDPSD-CO2- peptide as substrate incubated overnight followed by substrate addition incubated for overnight by fluorescence polarization assay (Rvb = 7 microM)
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.67, ALogP 7.91, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): NCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: GSQNTGGWLBUZMI-XGAFWQRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.66, ALogP 4.52, HBA 9, HBD 5, PSA 131.73, QED 0.27
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CCOCC1
InChIKey: KMXAXPCBRVZOGA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 504.57, ALogP 3.43, HBA 8, HBD 2, PSA 123.41, QED 0.3
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: SQCCVGNLDJDQFM-UHFFFAOYSA-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) in by HTRF assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 521.62, ALogP 5.68, HBA 6, HBD 3, PSA 103.61, QED 0.13
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2)ccn1
InChIKey: AJWFZWUKPLWQBJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.41, ALogP 2.2, HBA 7, HBD 3, PSA 121.89, QED 0.6
Compound (SMILES): CC1=Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21
InChIKey: ZAYKPBKUNIHCDW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Receptor Coactivator Assay: Purchasing invitrogen PV4833 kits. The procedure refers to LanthaScreen TR-FRET Farnesoid X Receptor Coactivator AssayFirst, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3000 μM. The solution at the maximum concentration was diluted by 3-fold serial dilution in DMSO to get 10 concentrations;Second, the above prepared solutions of different concentrations were diluted to 50-fold with a buffer supplied with the kit, to 2× compound solution, followed by mixing and then 10 μL of the diluted solution was added to a 384 well plate;Third, FXR-LBD was diluted with a buffer to 4× solution, and 5 μL of the diluent was added to the 384 well plate of second step;Fourth, Fluorescein-SRC2-2 and Tb anti-GST antibody were diluted to 4× Fluorescein-SRC2-2 and Tb anti-GST antibody solution. Then two reagents were mixed together, and 5 μL of the mixture was added to the 384 well plate of third step;Finally, the solution of the 384 well above was mixed uniformly by centrifuging, and then incubated at room temperature for 1 h. Then the TR-FRET Endpoint method was used for measuring the solution at wavelengths of 520 nm, 495 nm and 337 nm. EC50 values were calculated according to the measured value of ER=520 nm/495 nm.
Measurement: EC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 535.38, ALogP 7.86, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccccc2)(c2ccccc2)CC1
InChIKey: AGASBUGRMSJZTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of GST-tagged human KDM2A (562 to 618 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 398.48, ALogP 2.24, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCCC[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: WFWDQINWGQVJDA-YIZRAAEISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCN1CCN(c2cccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)c2)CC1
InChIKey: VOZIDBQIYRSKJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 581.51, ALogP 5.89, HBA 10, HBD 2, PSA 100.56, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: JJNHJOVVASIHIL-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.42, ALogP 3.6, HBA 4, HBD 2, PSA 77.24, QED 0.8
Compound (SMILES): N#CCC(=O)N1CCC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)CC1
InChIKey: FZWPVTYWIZWDOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 2323 nM (pChEMBL 5.630000114440918)
Descriptors: MW 420.52, ALogP 3.26, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): COc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: PVCLTSIILIOCFZ-XERREHJYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 assessed as reduction in decatenation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.55, ALogP 2.06, HBA 10, HBD 2, PSA 136.91, QED 0.45
Compound (SMILES): O=C(NO)c1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SXTFIMHINDWWNJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent peptide Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
InChIKey: XLCVIUNLASFRSY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.18, ALogP 3.14, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3cn(C)c4ccccc34)CC2)nc1
InChIKey: IGKQFOSCVOFYNT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.63, ALogP 3.15, HBA 7, HBD 2, PSA 78.32, QED 0.34
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)nn3)ncc2Cl)c1
InChIKey: KZZIRPQJBKCZNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 180.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: KSNKJPLSSXSINE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.53, ALogP 4.51, HBA 6, HBD 3, PSA 72.11, QED 0.45
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1
InChIKey: IWBMTMOXRFICLO-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by voltage clamp assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 480.47, ALogP 2.28, HBA 7, HBD 3, PSA 148.69, QED 0.61
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2
InChIKey: YCQMDAUPXZWSBO-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.48, ALogP 3.48, HBA 6, HBD 2, PSA 105.62, QED 0.58
Compound (SMILES): NC(=O)c1ccc(OCC2CC2)cc1
InChIKey: SEHBIQLFBDRLMB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 191.23, ALogP 1.57, HBA 2, HBD 1, PSA 52.32, QED 0.78
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: AXKLBHOPXDGYOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.4, ALogP 5.39, HBA 4, HBD 1, PSA 50.94, QED 0.45
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccc4Br)C3)cc2)C1
InChIKey: URIACFHQSCWWJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 3.92, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](C)C(=O)O)c1
InChIKey: VEKWMEWDMAYZSN-ISKFKSNPSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 559.64, ALogP 4.86, HBA 7, HBD 4, PSA 151.62, QED 0.11
Compound (SMILES): CC(C)Oc1ccc(C2CC(c3ccc(CN4CCC(C(=O)[O-])C4)cc3)=NO2)cc1Cl.[Na+]
InChIKey: PJWJZIPCEAQHPX-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.94, ALogP 4.9, HBA 5, HBD 1, PSA 71.36, QED 0.66
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GDMGBFIENCDMJS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full length human HDAC8 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 410.32, ALogP 2.32, HBA 4, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: ABFNRJFFINRBRG-VWLOTQADSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 664.13, ALogP 6.43, HBA 7, HBD 3, PSA 103.66, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OXPNJQWNDFZGFG-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.44, ALogP 6.25, HBA 7, HBD 3, PSA 104.4, QED 0.21
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)ccc21
InChIKey: MIJCDRDAPROFJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 514.56, ALogP 4.5, HBA 7, HBD 2, PSA 125.54, QED 0.36
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(C)(=O)=O)c1
InChIKey: QGNLRYKODDKSIL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.51, ALogP 4.83, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): NC(=O)c1ccc(C(=O)OCCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: VVWAEFSEWWHXPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.93, ALogP 3.36, HBA 5, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RMUCLANWKRJBIV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.56, ALogP 2.33, HBA 5, HBD 4, PSA 131.31, QED 0.27
Compound (SMILES): Cc1nc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n(C)c1C
InChIKey: MJLNGNOEHXUILR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.59, ALogP 3.16, HBA 6, HBD 0, PSA 64.43, QED 0.69