lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4)cc3n2)CC1
InChIKey: CSIHSJXHRYHHEF-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 440.57, ALogP 3.33, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC(C)c1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1F
InChIKey: UPJBZXQUBHAJSE-HDICACEKSA-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 = 227.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.47, ALogP 5.91, HBA 3, HBD 0, PSA 21.59, QED 0.46
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2O)c2ccccc2O1
InChIKey: GRLDLIDXKCARRF-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.31, ALogP 1.65, HBA 4, HBD 2, PSA 75.79, QED 0.9
Compound (SMILES): N[C@@H]1CCN(c2nccc(-c3cnn4ncccc34)n2)C1
InChIKey: QRSDMYDAAAYXDZ-SNVBAGLBSA-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 281.32, ALogP 0.72, HBA 7, HBD 1, PSA 85.23, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: GZLDJRIGZXZGAI-WYMLVPIESA-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 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 367.49, ALogP 4.94, HBA 3, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): Cc1cc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: FIFLHWHKXGREIU-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 < 1000 nM (pChEMBL 6)
Descriptors: MW 403.31, ALogP 4.26, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C
InChIKey: UWVFTNIGIINRMA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.54, ALogP 4.03, HBA 7, HBD 0, PSA 83.31, QED 0.61
Compound (SMILES): COCCC(=O)Nc1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: YISNAISNLQBDTP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 386.39, ALogP 1.79, HBA 8, HBD 2, PSA 102.67, QED 0.64
Compound (SMILES): COc1cc2c(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCNCC1
InChIKey: KPYGATPBCJCPEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 601.71, ALogP 4.43, HBA 11, HBD 4, PSA 146.9, QED 0.15
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)cc1
InChIKey: YWDTXSLPEZCSQO-ZJZGAYNASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 153.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 398.51, ALogP 3.7, HBA 4, HBD 2, PSA 88.71, QED 0.8
Compound (SMILES): Cn1c(Cl)cnc1CNc1cc2sncc2cc1Cl
InChIKey: MWFMMHKFQNNJJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 313.21, ALogP 3.95, HBA 5, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIKey: DZLOKBYIOLWNIU-VWLOTQADSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PDL1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 501.58, ALogP 4.83, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cncc(NC(C)=O)c3)c(=O)oc2c1
InChIKey: NRXATZZTUXBJOT-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 466.54, ALogP 3.77, HBA 7, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cccc12
InChIKey: GLRGIUNIFBPFTN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 380.39, ALogP 3.92, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cccc(C(=O)O)c1
InChIKey: FKROTSBHFRRBNI-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): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC(C)C)cc43)cc2)cc1
InChIKey: QYEHULBIQQBOIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 520.7, ALogP 5.44, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): COc1ccc(CC(CC(=O)O)c2nc3ccccc3s2)cc1
InChIKey: ZQVFOKXWXIXJSC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of PKM2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.41, ALogP 4.11, HBA 4, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN([C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-LEWJYISDSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): O=C(O[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1
InChIKey: GHXGEKZITICOSU-IWPPFLRJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.42, ALogP 2.63, HBA 7, HBD 1, PSA 81.12, QED 0.8
Compound (SMILES): CS[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTIFMHMNJQRXDW-FCKMSMMTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.34, ALogP -1.51, HBA 10, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccc(C(F)(F)F)cc32)cc1
InChIKey: NLSSVOKSELRTJW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 432.42, ALogP 4.64, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CC1Nc2cc(Cl)c(Cl)cc2-n2cccc21
InChIKey: OTERRZWCUBMXGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 253.13, ALogP 4.27, HBA 2, HBD 1, PSA 16.96, QED 0.74
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)cc1
InChIKey: SSBUCCZAFLXIHR-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.81, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc3nc[nH]c3c2)cc1
InChIKey: MFNVTBUSEWVSOB-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 3.52, HBA 6, HBD 3, PSA 101.74, QED 0.45
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: XQQANTLXYIQICD-IBFMDKPJSA-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 = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.32, ALogP 4.69, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: WJODKZZQLZOOIT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 396.47, ALogP 2.88, HBA 4, HBD 3, PSA 100.19, QED 0.57
Compound (SMILES): COc1ccc2c(Nc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2c1
InChIKey: WVZMFSHGWPZNOJ-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.43, ALogP 5.03, HBA 5, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: HFVGFQXQSMMKCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.46, ALogP 5.25, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1F
InChIKey: IWUZOFQDQZRCSL-ICCPGPOKSA-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 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCOC
InChIKey: JPEBOIDIBBTYIA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 3.56, HBA 7, HBD 1, PSA 74.73, QED 0.53
Compound (SMILES): COc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: LOGYUXUBXWIFBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: TUWYBNVINIPLRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 574.03, ALogP 5.01, HBA 8, HBD 3, PSA 145.53, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)c1cccc(N2CCNCC2)c1)OCCCCCCCCCCCCCC.Cl
InChIKey: IYJQGWHPRGYTPP-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 672.1, ALogP 10.63, HBA 5, HBD 2, PSA 62.83, QED 0.07
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)CC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: UGODXHKPBLIJKJ-OYDLWJJNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CC1(C)[C@H](OC(=O)NC2CC2)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: OUYBVEIQLOSTIF-VUCIFUNASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 18.63 nM (pChEMBL 7.730000019073486)
Descriptors: MW 555.8, ALogP 7.2, HBA 4, HBD 2, PSA 88.16, QED 0.36
Compound (SMILES): Cc1[nH]nc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12
InChIKey: JBADSYAFZBXNCZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.6, ALogP 6.72, HBA 4, HBD 2, PSA 58.01, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H]1CCCNC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: AKRYVKJLBSLBGE-UCGXPXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 585.69, ALogP 4.05, HBA 6, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): CCC[C@@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIKey: RFQYUCNHWNYTNR-BBRMVZONSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 329.45, ALogP 1.95, HBA 6, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): Cn1c(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: BUJOWFVQKSZAON-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 631.59, ALogP 5.97, HBA 9, HBD 2, PSA 132, QED 0.12
Compound (SMILES): CN(C(=O)c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: TZXZRXSUIUHQMF-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.43, ALogP 3.09, HBA 7, HBD 1, PSA 84.65, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
InChIKey: LYQVLDZELZRNHN-UKTHLTGXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.4, ALogP 3.78, HBA 5, HBD 2, PSA 96.72, QED 0.66
Compound (SMILES): OB1OCc2cc(Oc3ccc4c(C(F)(F)F)cccc4n3)ccc21
InChIKey: AGQXQRFBPLVJPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) assessed as hydrolysis of [3H]-cGMP into [3H]-GMP incubated for 30 mins by scintillation of proximity assay
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 345.08
Compound (SMILES): CCCCCN1CCP(=O)(O)C(CCCCN)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIKey: GTJSIOCTVDRGGF-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.37, ALogP 1.71, HBA 4, HBD 3, PSA 103.86, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(CO)c2ccccc2)n1
InChIKey: AMDVBFFDMZTWJK-IRNAAHPTSA-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 353.42, ALogP 1.7, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CC2)N1
InChIKey: SZEOXTMGYZKQHV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 390.87, ALogP 1.76, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3cc(F)cc(F)c3)CC1)C2
InChIKey: MPXJXDXUPAQKFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 433.47, ALogP 4.73, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Clc1snnc1CNc1ccc2sncc2c1
InChIKey: JNQBSCAAQLKBDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.78, ALogP 3.41, HBA 6, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CCO)c2c(=O)[nH]1
InChIKey: HWACASGWOVBFDQ-SECBINFHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.34, ALogP 2.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: OEHIVKUEIRHHSB-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 537.29, ALogP 4.9, HBA 6, HBD 2, PSA 110.3, QED 0.36
Compound (SMILES): Cn1c(Cl)cnc1CN1CCc2ccccc21
InChIKey: MMJNUCSIFPQKCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 247.73, ALogP 2.64, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): O=C(Cc1cccnc1)Nc1ccc2[nH]c(=S)sc2c1
InChIKey: VSYUHBGSHHSYBL-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 301.4, ALogP 3.54, HBA 4, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4cccc(F)c4)cc3)=N2)cc1
InChIKey: GRRCEUHIAGYRDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome incubated for 10 mins in the presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 416.43, ALogP 4.6, HBA 5, HBD 0, PSA 52.3, QED 0.48
Compound (SMILES): N#Cc1cccc(NC2=C(c3cccc4ccccc34)C(=O)NC2=O)c1
InChIKey: KPRVTRYCSICYGC-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 339.35, ALogP 3.19, HBA 4, HBD 2, PSA 81.99, QED 0.72
Compound (SMILES): Cc1ccc(OCC2CCN(C(=O)NCc3ccc4c(ccn4C)c3)C2)cc1
InChIKey: IMHSYXIWPKSCBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.49, ALogP 4.1, HBA 3, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): Cc1cc(F)cc2c(-c3ccc4ccccc4n3)c[nH]c12
InChIKey: BFMDJOMJCDYGGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.31, ALogP 4.83, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(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: JQJQAWUAAMNTIT-DCZAANBCSA-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 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 888.09, ALogP -0.22, HBA 12, HBD 9, PSA 280.52, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5ccoc5)s4)cnc3c2)cc1
InChIKey: RMDPUXONYMESOH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.52, ALogP 5.39, HBA 6, HBD 0, PSA 64.58, QED 0.39
Compound (SMILES): CN1CCC(CNS(=O)(=O)c2cccc3c(N)cccc23)CC1.Cl.Cl
InChIKey: GETNXSSZAXLAHC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 333.46, ALogP 2.04, HBA 4, HBD 2, PSA 75.43, QED 0.84
Compound (SMILES): C[C@H](n1cnnc1-c1cccc(NC(=O)c2cccc3nccnc23)n1)C(F)(F)F
InChIKey: LKOPVGNIFBUBBW-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.36, ALogP 3.66, HBA 7, HBD 1, PSA 98.48, QED 0.55
Compound (SMILES): COC(=O)c1c[nH]c2ccc(Br)cc12
InChIKey: MFOKOKHNSVUKON-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 Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 254.08, ALogP 2.72, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): C=C1CCC(=O)C(C)(C)[C@@H]1CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C(=O)O)c1O
InChIKey: QNJWZSXQAXCKEI-GXDWLZFVSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.93, ALogP 5.59, HBA 4, HBD 3, PSA 94.83, QED 0.52
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: FSELUFUYNUNZKD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 2935 nM (pChEMBL 5.53000020980835)
Descriptors: MW 499.37, ALogP 3.18, HBA 10, HBD 2, PSA 114.6, QED 0.38
Compound (SMILES): CC(=O)NCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
InChIKey: AOJUBDPMUVUQJE-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 306.75, ALogP 1.81, HBA 5, HBD 2, PSA 76.02, QED 0.9
Compound (SMILES): COc1cc(Nc2ncc3scc(-c4cccc(N(C)S(C)(=O)=O)c4)c3n2)cc(OC)c1OC
InChIKey: HCGITTWACNVAMO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 500.6, ALogP 4.52, HBA 9, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BFBROVVYIPVQJI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 674.75, ALogP 6.14, HBA 11, HBD 0, PSA 118.15, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIKey: NXKMNXKOYWLNIY-XRVIMFNNSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1035.68
Compound (SMILES): C[C@@H](NC(=O)c1cnc2ccc(-c3cnn(C)c3)cn12)c1ccccc1
InChIKey: SMTJAMCBMVWMRT-CQSZACIVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.41, ALogP 3.23, HBA 5, HBD 1, PSA 64.22, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](CCC)NC(=O)c1cnccn1)B(O)O
InChIKey: OWGWTZQJAKQSSR-YPMHNXCESA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 336.2
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)NCCOc2ccccc2)ccc1OCc1ccccc1
InChIKey: BTKNKNKBXJCIAO-DSDNZOFKSA-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 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 500.6, ALogP 4.47, HBA 5, HBD 1, PSA 77.1, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2ccc(CCCCO)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: VPMRIGSLXBMGAR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 481.47, ALogP 5.63, HBA 5, HBD 2, PSA 88.24, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)CSc1c[nH]c2ccccc12)c1ccccc1
InChIKey: UIDSDWKVJVRPHH-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 310.42, ALogP 4.14, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1Cl
InChIKey: PYEYQQPNCFWLBM-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.93, ALogP 5.79, HBA 6, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: CSRFCJGGOPHANM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 432.51, ALogP 2.34, HBA 7, HBD 5, PSA 141.45, QED 0.15
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C)c(F)cn3)cc2)c(C(N)=O)n1N
InChIKey: VHUWNCIMWYRTIU-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.54, ALogP 2.53, HBA 7, HBD 3, PSA 149.23, QED 0.36
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)nc2)c1
InChIKey: RFCKKBPDUWGNKU-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 297.23, ALogP 3.38, HBA 3, HBD 1, PSA 59.42, QED 0.94
Compound (SMILES): CNCc1ccc2c(c1)[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@@H](CNC(=N)N)[C@@H]2CC[C@H](O)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GWMTUCMWPHTEAZ-WEGHRMMQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 535.02, ALogP 1.32, HBA 6, HBD 8, PSA 172.59, QED 0.13
Compound (SMILES): N#Cc1cccc(NC2=C(c3ccccc3Oc3ccccc3)C(=O)NC2=O)c1
InChIKey: KFWIRUUNWBMPHH-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 381.39, ALogP 3.83, HBA 5, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): CCC(CN(CC(=O)NC)C(=O)c1cc(C)c(=O)n(C)c1)c1ccccc1
InChIKey: ZGGABEHSCVFGRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 2.08, HBA 4, HBD 1, PSA 71.41, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: ORWVNLYNIYIKKX-IBGZPJMESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 529.67, ALogP 4.23, HBA 8, HBD 4, PSA 128.62, QED 0.24
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc2[nH]ccc12
InChIKey: NTIXCYUTHPYLGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 441.54, ALogP 4.5, HBA 5, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(CO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LJXMEVBXKVCRSL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.38, ALogP 4.16, HBA 4, HBD 1, PSA 62.48, QED 0.78
Compound (SMILES): O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: PXFDSDWTTASZNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 454.52, ALogP 4.26, HBA 7, HBD 2, PSA 101.28, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: NFPVRLYQHPGFKB-PSEIXFMMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 662.73, ALogP 4.86, HBA 11, HBD 0, PSA 140.73, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: MNRUUGFLGBMLCW-BQJGZSGRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 670, ALogP 7, HBA 4, HBD 4, PSA 92.92, QED 0.19
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5[nH]ccc5c4)n3)cc2oc1=O
InChIKey: GQDJDUAXXARZBU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 481.51, ALogP 4.51, HBA 8, HBD 2, PSA 113.35, QED 0.28
Compound (SMILES): O=C(NCCO)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SFZRGRCCXQGZPB-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.42, ALogP 3.65, HBA 4, HBD 2, PSA 65.46, QED 0.45
Compound (SMILES): CCn1c(Sc2cccc(Cl)c2)cc(=O)n(O)c1=O
InChIKey: XONKMLPDTUPNND-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.75, ALogP 2.07, HBA 6, HBD 1, PSA 64.23, QED 0.7
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: VHZIWOSOISZTJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 542.68, ALogP 4.5, HBA 5, HBD 2, PSA 94.74, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc3c(CC(=O)O)coc3c2)c1
InChIKey: BYTREUVWMDHJCQ-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 282.3, ALogP 3.74, HBA 3, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1CN(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)C1
InChIKey: ZJRMXPBEOVZKPS-WYMLVPIESA-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 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.53, ALogP 3.61, HBA 4, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: WTBPQDAPAUFMAX-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-tagged full length human LSD1 expressed in Escherichia coli BL21 RIPL Codon Plus (DE3) using ARTK(me2)QTARKSTGGKAPRKQLA as substrate preincubated for 10 mins followed by substrate addition by amplex ultra red and HRP reagent based fluorescence method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.34, ALogP 2.43, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc3c(c2)CCN3c2ccccn2)CCC1
InChIKey: HQCODIIHUPZPIB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 387.46, ALogP 4.98, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIKey: FEYPDSOLZJBNPZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 502.06, ALogP 6.44, HBA 4, HBD 2, PSA 61.67, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])c1c[nH]c2cccc(O)c12
InChIKey: SPCIYGNTAMCTRO-HXOHQZFQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 74.85 nM (pChEMBL 7.130000114440918)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): COc1ccc2c(c1)NC(C)c1cccn1-2
InChIKey: PQQPUMNHFBCWAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 214.27, ALogP 2.97, HBA 3, HBD 1, PSA 26.19, QED 0.79
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCOCC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIKey: ZJBBXQJEZTWCRM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 518.06, ALogP 5.68, HBA 5, HBD 2, PSA 70.9, QED 0.33
Compound (SMILES): S=C=Nc1ccc(NC(=S)NCCCNC(=S)Nc2ccc(N=C=S)cc2)cc1
InChIKey: CRUNCEPLJSSZFD-UHFFFAOYSA-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 inositol-1-phosphate accumulation preincubated for 30 mins followed by UDP addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 458.66, ALogP 4.82, HBA 6, HBD 4, PSA 72.84, QED 0.25
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BECCUKCZBHNIBT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 615.69, ALogP 6.87, HBA 9, HBD 0, PSA 105.68, QED 0.1
Compound (SMILES): O=C(c1ncc(CNC2CCOCC2)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: KAOPXESXRAWSHS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 477.59, ALogP 4.05, HBA 7, HBD 1, PSA 72.92, QED 0.6
Compound (SMILES): COc1cc(N2CCN(CCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
InChIKey: NGHBPZJJGXXZEO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 894.07, ALogP 4.56, HBA 15, HBD 5, PSA 232.01, QED 0.06