lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(Cl)cc1F
InChIKey: CCJYUZHZAFVVOU-NBVRZTHBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.78, ALogP 2.98, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): Cl.Cn1ncc(Br)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: QKEQHWMPHQVUQR-XVHUJMMASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 511.32, ALogP 4.28, HBA 4, HBD 2, PSA 58.95, QED 0.51
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4Cl)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: FJHJGTCREGIOSM-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.3, ALogP 3.22, HBA 6, HBD 2, PSA 109.22, QED 0.51
Compound (SMILES): CC(C)c1cc(-c2cnn3ncccc23)nc(N(C)C)n1
InChIKey: HQABNOGOCBJFNV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 282.35, ALogP 2.38, HBA 6, HBD 0, PSA 59.21, QED 0.74
Compound (SMILES): COc1cc([Te]CC(O)CSc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: RDBLZYXAFPDYEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 675.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 541.12
Compound (SMILES): Cc1nc(-c2cccc(C#N)c2)n(O)c1C(=O)O
InChIKey: VLPZNKXUHDHYEV-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 243.22, ALogP 1.67, HBA 5, HBD 2, PSA 99.14, QED 0.78
Compound (SMILES): Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(F)cc3)nc1-2
InChIKey: BWQDLJGFWAFTDK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 388.23, ALogP 4.52, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
InChIKey: SPAZHWONHRMZOQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 413.48, ALogP 4.81, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: NFCJTJDNKRXDRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 198.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.91, ALogP 3.55, HBA 8, HBD 3, PSA 125.91, QED 0.44
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cccc(Cl)c2Cl)o1
InChIKey: LLKOESCDAUXPJB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): S=C=N[C@H]1C[C@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: HWBJOLGBXMIBHP-IYARVYRRSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.41, ALogP 4.5, HBA 3, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc(C)cc3)c(=O)n12
InChIKey: KGLACDNAMIWJHM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) by fluorometric assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.41, ALogP 2.55, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): C#CCN1CC(C(N)=O)Oc2ccccc21
InChIKey: MLYFLGGMOAMHEG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 216.24, ALogP 0.37, HBA 3, HBD 1, PSA 55.56, QED 0.73
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCN5CCOCC5)c4)c(=O)n3c2)c1
InChIKey: YOUNPDQBMURDIT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 561.69, ALogP 3.04, HBA 11, HBD 1, PSA 98.39, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4cccs4)n3)c1)CC2
InChIKey: ZBHYVGXHFABTBU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 529.67, ALogP 5.06, HBA 8, HBD 2, PSA 88.61, QED 0.31
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(NCCN(C)C)c2)ncc1C(F)(F)F
InChIKey: ITRROIPKQYWPEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 380.38, ALogP 2.52, HBA 8, HBD 3, PSA 101.79, QED 0.67
Compound (SMILES): O=C1Cc2cccc(c2)OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: FTYGYFKMSWMABA-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 660.87, ALogP 6.99, HBA 10, HBD 2, PSA 128.22, QED 0.19
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@H](O)C[C@@H]32)n([C@@H](C)c2cccc(Cl)c2)n1
InChIKey: OBUUYZANEKZKPZ-HLMGLICBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.88, ALogP 2, HBA 5, HBD 3, PSA 96.25, QED 0.71
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21
InChIKey: AATSAMRSGNEIGC-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 407.48, ALogP 2.39, HBA 8, HBD 0, PSA 98.92, QED 0.64
Compound (SMILES): O=C(O)CCNC(=S)NCC/C=C/c1cc(NCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: GABLGPDRBURDQZ-XBXARRHUSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 428.51, ALogP 3.55, HBA 5, HBD 4, PSA 116.53, QED 0.19
Compound (SMILES): O=C1CC/C=C/CCC(=O)Nc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)NC(=O)Cc2cccc(c2)N1
InChIKey: NLCUUQVCSPNQEV-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 652.78, ALogP 5.26, HBA 9, HBD 4, PSA 167.96, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-SGTPJKRGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): N#Cc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIKey: CUZSWBQUQCAFSX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.15, ALogP 4.14, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)c1
InChIKey: BXFZADYJIYLFCU-WGDIFIGCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 549.6, ALogP 3.08, HBA 8, HBD 3, PSA 125.91, QED 0.37
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)[C@H](c1cccc(-c3ccccc3C3CC3)n1)C2(F)F
InChIKey: RVQFRQJGNKSUNP-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human nAChRalpha7 expressed in HEK cells co-expressing RIC3 assessed as effect on acetylcholine-evoked current by patch clamp electrophysiological assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.5, ALogP 3.64, HBA 3, HBD 1, PSA 76.29, QED 0.82
Compound (SMILES): CCCCOc1ccc(-c2ccc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)o2)cc1
InChIKey: YUTAKSUYNZFCPJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human MCF7/ADR cells assessed as reversal fold by measuring reduction in doxorubicin IC50 at 5 uM incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 435.52, ALogP 5.34, HBA 5, HBD 0, PSA 61.14, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: TZOZVGDATPYOJO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.81, ALogP 5.59, HBA 5, HBD 3, PSA 78.94, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c([nH]c3c(F)cccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIKey: DGCYBRDAKZFTDA-PVPMGCCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 540.55, ALogP 5, HBA 4, HBD 3, PSA 54.53, QED 0.33
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)O)ccc2Br)c1=O
InChIKey: RUFVCBKABZGJLK-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C(C)C)cnc34)sc2c1
InChIKey: KTCATBUMAJRFKU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 399.9, ALogP 5.22, HBA 6, HBD 0, PSA 57.01, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: XWUDWLQZXNWPPA-HNNXBMFYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 376.77, ALogP 3.09, HBA 3, HBD 4, PSA 102.42, QED 0.55
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: GEIWOVLVQXLWPQ-SZQRVLIRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.39, ALogP 3.32, HBA 6, HBD 1, PSA 107.77, QED 0.32
Compound (SMILES): Oc1ccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: JTSBPMGANHEMKQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 stimulated NF-kappaB activation preincubated with compound for 1 hr followed by TL8-506 stimulation for 24 hrs by SEAP-based colorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.29, ALogP 4.07, HBA 5, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): CC(C)c1ccc(CC(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: BOQOVYAIEYDBSI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 473.57, ALogP 3.82, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)c([C@@H](C)c2ccccc2)o1
InChIKey: MNDZRISCYMMABI-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 312.37, ALogP 2.68, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: IPFHPUNNVNIMJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CCOCc1nc(O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: AGZKELPIAJYRDT-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 498.92, ALogP 4.4, HBA 10, HBD 2, PSA 132.85, QED 0.34
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: MEYQZEAPWOENKX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.08, ALogP 5.23, HBA 3, HBD 2, PSA 58.36, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: DBJCYAKNWIURTJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) using glycolate as substrate preincubated for 10 mins followed by substrate addition measured by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 657.64, ALogP 3.77, HBA 11, HBD 4, PSA 216.27, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC2CCN(c3ccccc3)C2=O)cc1
InChIKey: GMEWFLAMITTXEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 331.4, ALogP 1.55, HBA 4, HBD 2, PSA 92.5, QED 0.89
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)c(F)c3)(C(F)(F)F)C2)cc1
InChIKey: IINAPCCFQTUIHN-DEOSSOPVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.5, ALogP 6.04, HBA 5, HBD 2, PSA 92.79, QED 0.24
Compound (SMILES): CCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: GDCXEZBHTKSNCZ-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.48, ALogP 1.06, HBA 5, HBD 5, PSA 128.79, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: RVEHWXBFUUBDTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.81, ALogP 3.68, HBA 5, HBD 0, PSA 61.19, QED 0.72
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: DRWDETUYBVQQHD-OWQGGRMHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 2214.53
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@H](Oc3ccnc4cccnc34)C[C@@H]21
InChIKey: QWHNGHDNBOPCLG-STJUPPKHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.93, ALogP 4.9, HBA 4, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccccc3Br)c2C1=O
InChIKey: SEFUMYKSZGANAP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 249.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 631.48, ALogP 3.72, HBA 6, HBD 2, PSA 128.88, QED 0.41
Compound (SMILES): Cc1ccc(COC2CN(C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)cc1Cl
InChIKey: AKBHYCHPWZPGAH-QGGXVJLZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 364.83, ALogP 2.26, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KJMSMRFIBSPTDL-MUVJKTISSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 969.15, ALogP 1.14, HBA 11, HBD 11, PSA 322.7, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)C1CC(O)(CO)C(CC(C)C)CN1CC2
InChIKey: YAUAQNZUGKKMFP-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.47, ALogP 2.39, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc3c(cc2Cl)[nH]c(=O)n2nc(CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)nc32)c(Cl)c1
InChIKey: WZFBLYGBZLKADP-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 842.7, ALogP 6.68, HBA 11, HBD 6, PSA 221.02, QED 0.07
Compound (SMILES): COc1nc2ccc3c(c2n1CCNC(C)=O)CCO3
InChIKey: HIZPNVPXLSHAHA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 275.31, ALogP 1.12, HBA 5, HBD 1, PSA 65.38, QED 0.91
Compound (SMILES): COc1ccc(C[C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: VDXSDOHBTDMGFG-ZDUSSCGKSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.39, ALogP 1.55, HBA 6, HBD 1, PSA 86.11, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(=S)sc2c1
InChIKey: WBKYNVBTKLKJBG-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 197.28, ALogP 2.97, HBA 3, HBD 1, PSA 25.02, QED 0.71
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCOCC1
InChIKey: KGMVXDYNLGLTES-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.93, ALogP 4.29, HBA 6, HBD 1, PSA 80.24, QED 0.36
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3N(C)C2=O)c1F
InChIKey: XNSPFEJRLDJPIA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 500.51, ALogP 2.82, HBA 6, HBD 1, PSA 94.24, QED 0.59
Compound (SMILES): Cc1c(O)ccc2c(O)c(NC(=O)c3ccc(O)c(CCC(C)C)c3)c(=O)oc12
InChIKey: JJEYPKKXPKNPIS-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 397.43, ALogP 4.06, HBA 6, HBD 4, PSA 120, QED 0.48
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cccc(O)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: RCTVTOQDWGJTAI-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 407.47, ALogP 3.18, HBA 6, HBD 2, PSA 87.56, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(CCC#N)c1
InChIKey: BNXOIVMMIFOVPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.57, ALogP 5.08, HBA 8, HBD 1, PSA 116.8, QED 0.34
Compound (SMILES): Cc1c(Cl)cccc1OCc1cccc(C(=O)O)c1
InChIKey: CPADITADQIYFLP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 276.72, ALogP 3.93, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc(C)cc1-c1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[nH]1
InChIKey: GTMOGLDGMYWKBV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.5, ALogP 4.52, HBA 4, HBD 1, PSA 72.05, QED 0.72
Compound (SMILES): O=C(NC[C@H]1[C@H]2C[C@@H](Oc3ccnc4ccc(F)cc34)C[C@@H]12)c1ccc(Cl)cc1
InChIKey: YNQNZOOVNCLJBO-LAGDQHSMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 410.88, ALogP 4.86, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)C(=O)NO
InChIKey: RLOIBTKMGJXCEY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide-AMC as substrate incubated for 1 hr by fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 2.99, HBA 7, HBD 2, PSA 96.81, QED 0.5
Compound (SMILES): CNC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PKHDPGAMOUIIJK-QKNQBKEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 570.5, ALogP 5.44, HBA 3, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: GEZPDKBNSBNCLH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 370.22, ALogP 4.19, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccncc3)c(=O)oc2c1
InChIKey: ISCAIPJNPCMLMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 4.52, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: UODLMUXYYLPZTB-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 45310 nM (pChEMBL 4.340000152587891)
Descriptors: MW 291.39, ALogP 3.37, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: XRWFACNHHWSYMQ-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1168.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ASOCLJHDWPTDAH-VJQSQNCVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1451.68
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)CC(C)(C)N1
InChIKey: IADRGJIRRALHRV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.89, ALogP 4.51, HBA 2, HBD 3, PSA 56.92, QED 0.74
Compound (SMILES): COc1ccc(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1N
InChIKey: PIUANHUFEHCJIG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.5, ALogP 3.3, HBA 7, HBD 1, PSA 100.1, QED 0.72
Compound (SMILES): Cc1cn([C@@H]2C[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12
InChIKey: HILIYWFGCWPGAC-UJXXXPMXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 462.53, ALogP 2.9, HBA 8, HBD 4, PSA 136.1, QED 0.37
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)[C@@H]3O[C@H]3CO)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: UPNPGIBFJWOTFY-IKKGAQDJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 607.09, ALogP 3.86, HBA 9, HBD 1, PSA 116.98, QED 0.33
Compound (SMILES): Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3cc(F)c5c(N)ncnc53)[C@@H]4O)ccc2cc1F
InChIKey: JDTALRZJCCAIMV-BDTSUPSPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 468.46, ALogP 2.06, HBA 9, HBD 4, PSA 145.33, QED 0.36
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: WJVMLOURSYSAQY-BNSLVSHRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 598.53, ALogP 3.08, HBA 10, HBD 4, PSA 156.53, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)CN(C)C)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: NCYONVSVKQVALR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 560.59, ALogP 3.66, HBA 9, HBD 2, PSA 127.56, QED 0.32
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)c1
InChIKey: VYYKTWKDERPACN-FFDUFJBXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1029.2
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCCN(C)C)CCS(=O)(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QJSJWFVBDAPNAE-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/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 721.28, ALogP 6.15, HBA 10, HBD 1, PSA 134.45, QED 0.13
Compound (SMILES): Cc1cc(-c2ccccn2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: ZFAFMYDDTIQEFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.35, ALogP 2.43, HBA 6, HBD 0, PSA 74.08, QED 0.74
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC(F)(F)C3)cn2)c1
InChIKey: STEOFTXCZZHZJZ-INIZCTEOSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 in human hepatocytes using [14C]-glycerol as substrate preincubated for 15 mins followed by substrate addition and measured after 3 hrs by thin layer chromatography
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.45, ALogP 2.85, HBA 8, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): CCc1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccccc2)n3CC)o1
InChIKey: HSHKHTIZIQXZAX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 incubated for 180 mins by AMP Glo assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 497.56, ALogP 4.55, HBA 8, HBD 2, PSA 115.3, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)Oc1ccccc1
InChIKey: RTVBAASHJCCVHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.17, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(OCc2cccc(-c3ncc[nH]3)c2)c(Cl)c1
InChIKey: HDFNFFVOJPPLHD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.74, ALogP 5.33, HBA 2, HBD 1, PSA 37.91, QED 0.69
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(C(=O)NC2CC2)c1
InChIKey: WZDWGFOENNUCKD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 395.25, ALogP 3.13, HBA 5, HBD 4, PSA 108.04, QED 0.46
Compound (SMILES): CC(C)c1ccc(CC(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: KTRGONFVDLXQSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 465.59, ALogP 3.95, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ODEXJVNPPCASDJ-PHRONXMNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 859.09, ALogP 1.44, HBA 11, HBD 8, PSA 251.42, QED 0.05
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CC5CCCO5)c4c3)c[nH]c2c1
InChIKey: KYTMIFWYXYDFJY-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 318.38, ALogP 3.76, HBA 4, HBD 1, PSA 55.73, QED 0.63
Compound (SMILES): Nc1n[nH]c2cc(-c3cnn(CC(=O)Nc4cccc(C(F)(F)F)c4F)c3)ccc12
InChIKey: YUVRCHGTDBUDKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.35, ALogP 3.81, HBA 5, HBD 3, PSA 101.62, QED 0.44
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5OC)cc4)[nH]c23)C1
InChIKey: BAYUMEAMGPZXKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 469.5, ALogP 3.18, HBA 6, HBD 2, PSA 114.95, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
InChIKey: WJVFWJBYVQKOCW-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 488.5, ALogP 1.95, HBA 7, HBD 2, PSA 134.77, QED 0.38
Compound (SMILES): C=C(c1ccc(C(F)(F)F)cc1)c1n[nH]c2c(=O)[nH]c(C)nc12
InChIKey: KVQGYUDTHGCPDN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 320.27, ALogP 3.03, HBA 3, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIKey: NSZSVFLNKNEXKI-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 1069.5 nM (pChEMBL 5.96999979019165)
Descriptors: MW 495.5, ALogP 4.5, HBA 5, HBD 0, PSA 72.27, QED 0.47
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc(Cc2ccccc2)n1
InChIKey: IDTVWUPTEXWHRV-RDHRVNKHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 1.53, HBA 4, HBD 3, PSA 91.32, QED 0.75
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(C)cccc3Br)n1)CN(C)CC2
InChIKey: QTFBCDMFGPXAEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 497.4, ALogP 4.13, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): COc1c(C)cc(/C=C/C(=O)c2ccc(N)cc2)cc1C
InChIKey: UKAWSRZDFWKBOI-RUDMXATFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.36, ALogP 3.79, HBA 3, HBD 1, PSA 52.32, QED 0.53