lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1cc(O)cc(OCc2ccc3ccccc3n2)c1
InChIKey: JHSLXVCOWXYOCJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 281.31, ALogP 3.01, HBA 4, HBD 2, PSA 62.58, QED 0.77
Compound (SMILES): OCc1csc(C(O)c2c[nH]c3ccccc23)n1
InChIKey: WDHOXVYQNBYDQB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin) transfected in human AZ-AHR reporter cells derived from human HepG2 cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 260.32, ALogP 2.2, HBA 4, HBD 3, PSA 69.14, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: VQTLMFWXGTZGQE-QYQHSDTDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.52, ALogP 1.81, HBA 6, HBD 3, PSA 133.96, QED 0.46
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCN)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YXIBEMYOGWJEQC-HSTSIONXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.05754 nM (pChEMBL 10.239999771118164)
Descriptors: MW 2431.85
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3C)cc3cc[nH]c23)CC1
InChIKey: WIDMOWOHHHFKBJ-UAPYVXQJSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 3.37, HBA 5, HBD 2, PSA 81.17, QED 0.6
Compound (SMILES): CCOc1ccc(C(=O)Cn2c(=O)n(CC)c(=O)c3ccccc32)cc1Cl
InChIKey: DOBIPIBYZIWOQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 3.12, HBA 6, HBD 0, PSA 70.3, QED 0.61
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)/C=C\C(=O)O)[C@H](OC(=O)/C=C\C(=O)O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JNVOWJYFCIRNSM-HWRXTMKZSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 574.49, ALogP 1.41, HBA 12, HBD 3, PSA 212.56, QED 0.18
Compound (SMILES): O=C(Cc1csc2nc3ccccc3n12)Nc1cccc(O)c1
InChIKey: YJEMBZBFLCJJAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as kinase activity by measuring ATP remaining for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 323.38, ALogP 3.44, HBA 5, HBD 2, PSA 66.63, QED 0.61
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCN3CCC(Oc4ccccc4Cc4ccccc4)CC3)C(N)=O)=[N+]1[B-]2(F)F
InChIKey: GCYZMYGQOPLJKA-DTFOHTQKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1214.28
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@@](C)(N)[C@H](O)C3)nn12
InChIKey: VFFTYLSOOZLRBE-RHSMWYFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.45, ALogP 1.89, HBA 8, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: FAJKXBVICQBKNF-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.51, ALogP 4.4, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1)N1CCOCC1
InChIKey: RJWVHOZYKPENFD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.55, ALogP 4.75, HBA 5, HBD 1, PSA 84, QED 0.4
Compound (SMILES): O=C1N(CCCCN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: RDZQQYVVJJKQPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 582.66, ALogP 5.29, HBA 4, HBD 4, PSA 112.66, QED 0.19
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3cc(Cl)cc(Cl)c3)ccc2n1
InChIKey: SPHHBYRAVLRTRF-QDUSTFBWSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.34, ALogP 6.51, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1cccc(O)c1
InChIKey: ZSZSKQBTDJDJLU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 3.73, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ISXOAFKPXZKJSN-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 636.58, ALogP 6.57, HBA 8, HBD 3, PSA 107.64, QED 0.18
Compound (SMILES): CCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZHCDSIQDIBIMCV-DDHJBXDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate preincubated with enzyme for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIKey: TWJPAGVSGXEDJQ-XNIJJKJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 475.31, ALogP 0.31, HBA 10, HBD 4, PSA 165.48, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4cc(C)nc4CC)cc3)ncc2F)c1
InChIKey: HXZIFANRLBZCMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 471.54, ALogP 5.34, HBA 7, HBD 3, PSA 96.76, QED 0.29
Compound (SMILES): Cc1c(CC[S+]([O-])CCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: JDSRGPIMIYZHLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.56, ALogP 3.63, HBA 7, HBD 0, PSA 114.5, QED 0.23
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc32)cc1
InChIKey: ZGAJUIGSHSAQMZ-JOCHJYFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): CONC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)N(CC2CC2)c2nc(C(=O)NS(=O)(=O)C3CC3)c(C3CC3)s2)cc1
InChIKey: VCGQWURGEVXVMK-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 629.2, ALogP 5.83, HBA 8, HBD 2, PSA 117.7, QED 0.24
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCC2CCOCC2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: VWRABQZPIGPPKS-GXFZAZKKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 718.67, ALogP 7.43, HBA 6, HBD 4, PSA 108.92, QED 0.16
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C(=O)C5CCCC5)CC4)ccn3c2CN2CCCC2)c(OC)c1
InChIKey: OEASEXLHFVEZPV-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 517.67, ALogP 4.45, HBA 7, HBD 0, PSA 62.55, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cn2)CC1
InChIKey: JWYHKDMZXSHNLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Br)c4c(c(C)c3C2=O)OC(C)([C@H]2CC[C@H](N(C)C)CC2)O4)c(=O)[nH]1
InChIKey: BCXFQOXVZKGYFG-LVGPLGPFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 558.52, ALogP 4.87, HBA 5, HBD 1, PSA 74.87, QED 0.58
Compound (SMILES): CC[C@H](C)C(=O)Nc1nc2c([nH]1)C(C)c1[nH]c(NC(=O)c3ccccc3)nc1CC2
InChIKey: IQLKTYKQMWNGPV-UEWDXFNNSA-N
Target: PAX3/FOXO1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of PAX3-FOXO1 driven transcriptional activity in human Rh4 cells transfected with ALK-Luc construct incubated for 24 hrs by luciferase assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 406.49, ALogP 3.62, HBA 4, HBD 4, PSA 115.56, QED 0.52
Compound (SMILES): CCCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: RXVZFZXQJFFOPA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.54, ALogP 4.57, HBA 5, HBD 1, PSA 71.25, QED 0.49
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: KCDPGHGVBKHDSF-MMAVNDQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 472.63, ALogP 4.06, HBA 4, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): Nc1nc(C(=O)NCCCO)cn2c1nc1ccccc12
InChIKey: URHVWVKNDKNOHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 285.31, ALogP 0.58, HBA 6, HBD 3, PSA 105.54, QED 0.61
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: DLWPVCHHZUCPCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.1, ALogP 5.08, HBA 10, HBD 1, PSA 107.81, QED 0.35
Compound (SMILES): CC(C)(Cc1ccccc1)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIKey: WFXFNPVEUAQUDZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 386.85, ALogP 4.59, HBA 3, HBD 3, PSA 58.28, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N(C)c2cccc3c2CC(NS(=O)(=O)c2cc(-c4cccc(C(=O)N(C)C)c4)ccc2OC)CC3)c1
InChIKey: SRWURRXGCPDCNE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 5485 nM (pChEMBL 5.260000228881836)
Descriptors: MW 641.79, ALogP 5.11, HBA 6, HBD 1, PSA 105.25, QED 0.26
Compound (SMILES): Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: NHFMMPLQVIZDPX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (unknown origin)
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 298.37, ALogP 2.62, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc13)C2
InChIKey: JKFCCPIPXITTGB-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.08, ALogP 6.28, HBA 8, HBD 1, PSA 79.54, QED 0.25
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OCCCN(C)C)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: MRVYSGDOCNRLAC-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 592.12, ALogP 5.22, HBA 7, HBD 1, PSA 90.48, QED 0.22
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(C)c1.Cl
InChIKey: NAUNESXVOQEWDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.37, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Nc1nc2ccc(Br)cc2c2nc(-c3ccco3)nn12
InChIKey: CNPLAHBKWSNADG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.14, ALogP 2.88, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): CCCN(CCC)Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: MKCZBZBWURZDEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.59, ALogP 5.87, HBA 4, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): O=C(CCNC(=O)c1ccc(CO)cc1)N[C@@H](Cc1cnnn1CCc1ccccc1)C(=O)NCc1cn(CCP(=O)(O)O)nn1
InChIKey: JRQHUXPKLSLAGY-SANMLTNESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1-PBD (unknown origin) using FITC-GPMQSpTPLNG-OH as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 653.64, ALogP -0.05, HBA 11, HBD 6, PSA 226.48, QED 0.08
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCC2)c(OC)c1
InChIKey: RCQGHNYFHVMUGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 74.77 nM (pChEMBL 7.130000114440918)
Descriptors: MW 334.58
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cn[nH]c3)nc(N3CCOCC3)c2=O)cc1
InChIKey: XQYUOVFSBDSKPL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.41, ALogP 0.64, HBA 8, HBD 3, PSA 125.37, QED 0.43
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: KMWVOWGZNVKKKN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 446.81, ALogP 6.23, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc2cc(Br)ccc2o1
InChIKey: RHVNQWVMAKTTAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.09, ALogP 4.04, HBA 4, HBD 2, PSA 83.7, QED 0.56
Compound (SMILES): O=C(CNc1cc(Cl)ccc1F)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: FDZQGIMHUMFCLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.86, ALogP 2.95, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): COc1cc2c(CN3CCN(C)CC3)coc2cc1C
InChIKey: KKFZOADLONYBRE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor transfected in HEK293T cells co-transfected with tet-inducible luciferase reporter plasmid, pCDNA3.1(+)-CMV-betaArrestin2-tev plasmid and TANGO plasmid assessed as tango arrestin recruitment incubated for 24 hrs by TANGO-GPCR assay based luminescence plate reader analysis
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 274.36, ALogP 2.5, HBA 4, HBD 0, PSA 28.85, QED 0.86
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: JOEMRUQGSUPFDK-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 547.44, ALogP 4.28, HBA 8, HBD 2, PSA 103.71, QED 0.41
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCN(c5ccccc5F)CC4)cc1c23
InChIKey: DQSBXBXSCSARIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.54, ALogP 5.18, HBA 5, HBD 0, PSA 45.67, QED 0.32
Compound (SMILES): COc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: MVRCBWAGWCMWTE-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 5242 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.48, ALogP 3.72, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: RSRIYMGPCMRJBW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 450.55, ALogP 5.54, HBA 4, HBD 3, PSA 70.59, QED 0.19
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)nc2)CC1
InChIKey: MLHDMDOLPFCFIS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 2792.1 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.39, ALogP 3.21, HBA 6, HBD 0, PSA 75.36, QED 0.65
Compound (SMILES): CC(C)c1cccc2cc(/C=C/c3cccc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc12
InChIKey: SWRSEMZTQFCVCQ-ZHACJKMWSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 572.68, ALogP 7.55, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2/N(C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(N)=O
InChIKey: YOFLBEBRWWROJJ-KHHYXOCJSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1462.8
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: UXMWWMADOKFIIP-WGOQTCKBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 503.59, ALogP 3.52, HBA 10, HBD 4, PSA 150.52, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3cccc(OC)c3)cn2)cc1
InChIKey: ZCCKPXAWGIUKEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.51, ALogP 3.46, HBA 7, HBD 0, PSA 90.85, QED 0.33
Compound (SMILES): COC(=O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC1(C)C
InChIKey: QJPMQRMWDWCLRB-KKIRDPFHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1285.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1ccccc1
InChIKey: AEUWAHNOVHPROW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 185.92 nM (pChEMBL 6.730000019073486)
Descriptors: MW 372.42, ALogP 3.37, HBA 5, HBD 0, PSA 61.07, QED 0.66
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: NBADQPVOAILYHQ-YSSFQJQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 488.59, ALogP 3.07, HBA 7, HBD 3, PSA 125.85, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1
InChIKey: DBOINMDJWGGAHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 377.52, ALogP 3.94, HBA 6, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NN(CCC(N)=O)C(=O)CCl)no1
InChIKey: MBIAYIJPUBZDIZ-AWEZNQCLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.92, ALogP 1.03, HBA 6, HBD 3, PSA 147.63, QED 0.38
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(Cl)cc1)C(C)C)C(=O)OCC
InChIKey: OIJVUEZFBMGOKD-WKZIBFJNSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 524.01, ALogP 2, HBA 7, HBD 3, PSA 139.9, QED 0.25
Compound (SMILES): Cn1nc(NC(=O)c2ccccc2)c2cc(Nc3ccccc3)ncc21
InChIKey: YLOYXGAZLBJFMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.39, ALogP 3.96, HBA 5, HBD 2, PSA 71.84, QED 0.59
Compound (SMILES): O=C1Nc2ccc(C(=O)N3CCCCC3)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VLFXWVIYYVBKIA-CULIEIDSSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.43, ALogP 3.28, HBA 5, HBD 3, PSA 94.03, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(-c2cc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)ccc2F)cn1
InChIKey: CFZAXHDAKRRCDZ-DFHRPNOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 494.61, ALogP 3.51, HBA 5, HBD 2, PSA 85.77, QED 0.64
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCCCN(C)C)n(C)c12
InChIKey: CLIORPUQKOJRDE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.51, ALogP 3.32, HBA 7, HBD 2, PSA 84.31, QED 0.51
Compound (SMILES): CCCCNC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIKey: KTCRLVHJKBZEGL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 310.75, ALogP 3.36, HBA 3, HBD 3, PSA 58.28, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCC2(CCOCC2)C1
InChIKey: JNCBNHZSVJSRHY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 4041 nM (pChEMBL 5.389999866485596)
Descriptors: MW 693.63, ALogP 7.21, HBA 9, HBD 1, PSA 104.15, QED 0.18
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)nn3C)C2=O)cc(OC)c1
InChIKey: GSPVNRNVCGLYPV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 500.6, ALogP 3.28, HBA 8, HBD 1, PSA 90.3, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(CC(=O)c2ccccc2OC)c1=O
InChIKey: JZHJNTGHKCYBPK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.49, ALogP 2.7, HBA 8, HBD 1, PSA 108.63, QED 0.39
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Nc2ncc(Cl)c(-c3ccc(Cl)s3)n2)cc1
InChIKey: FCGZLWCVWFYUTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.43, ALogP 4.71, HBA 7, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): N[C@H]1C[C@@H]1c1cc(F)c(Br)cc1F
InChIKey: SGUWSJVKVPNXAI-ANLVUFKYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(=O)OCc1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: RXJABOFVWHXGCT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.5, ALogP 5.34, HBA 5, HBD 1, PSA 80.76, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nnc(SCc2ccccc2)s1)c1ccccc1
InChIKey: QDLHHLUMDQDZDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 363.49, ALogP 3.63, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): Nc1ccc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: OPIMPFVNTDPVQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 240.22, ALogP 2.27, HBA 5, HBD 1, PSA 94.94, QED 0.4
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: OWABLTCENMSAGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.35, ALogP 0.92, HBA 6, HBD 1, PSA 123.84, QED 0.64
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccccc1C
InChIKey: ZYJNQNWVMKAXFD-SDXDJHTJSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.44, ALogP 5.27, HBA 4, HBD 2, PSA 82.35, QED 0.4
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: LCSATRIVFBVSGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.39, ALogP 3.22, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ZSEYYBFEOWLEHH-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli 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: IC50 = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 580.63, ALogP 4.17, HBA 6, HBD 4, PSA 127.17, QED 0.27
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c5ccccc5c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: MNCXEEAEYSCLPA-RSFKBIFASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 618.98, ALogP 4.19, HBA 10, HBD 3, PSA 131.34, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: RJKKBSVUDSLXMC-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 and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 601.7, ALogP 7.52, HBA 8, HBD 2, PSA 69.21, QED 0.19
Compound (SMILES): O=C(O)c1ccccc1/C=C/c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: YZSBXDRTJNDPDR-FNORWQNLSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.29, ALogP 2.08, HBA 3, HBD 3, PSA 103.02, QED 0.51
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)OC[C@@H]3CN(C)CCN43)nc2n1-c1ccc(C(C)(C)O)cn1
InChIKey: HVIFACLMKNBBLM-FQEVSTJZSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of tracer 178 from WEE1 (unknown origin) incubated for 1 hr by Lantha Screen assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 528.62, ALogP 2.65, HBA 11, HBD 2, PSA 113.57, QED 0.36
Compound (SMILES): C=CCc1cc(-c2cc(CC=C)c3oc(SCc4nnc(-c5cccc(OC)c5)o4)nc3c2)c2oc(SCc3nnc(-c4cccc(OC)c4)o3)nc2c1
InChIKey: PGNSBIABVATPTG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 756.87, ALogP 9.79, HBA 14, HBD 0, PSA 148.36, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: SIYXSOIVJSOTBD-ZSHCWERISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1491.72
Compound (SMILES): CC#CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCN(CC)CC1
InChIKey: ACWGNRNWQINJNM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 678.62, ALogP 6.19, HBA 9, HBD 1, PSA 98.16, QED 0.21
Compound (SMILES): CC1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccncc3)cc12
InChIKey: WVUHCQNKYUICNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.5, ALogP 5.07, HBA 5, HBD 1, PSA 66.93, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3ccc(F)cc3)CC1)C2
InChIKey: POBWSLKFEQGNLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 433.55, ALogP 3.84, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): CNCc1ccc(Cl)cc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MPRADQCCKFPXEP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-AGOPTVSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: SXYIHFOWRMFUGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 691.8, ALogP 2.76, HBA 12, HBD 5, PSA 202.15, QED 0.1
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CS/C=C/CCSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)NCCC(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: LQODFISLVFELAO-IXWNKEKESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full-length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 1 hr by fluorescence polarisation assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1754.07
Compound (SMILES): CNC(=O)C[C@@H]1NC(=O)O[C@@H](C(C)O)C(=O)NCCOCCOCC(=O)N[C@@H](CCO)c2noc1n2
InChIKey: VPPOKBQGWQSBCT-APLJNEGISA-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) incubated for 15 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 516.51, ALogP -2.57, HBA 12, HBD 6, PSA 223.47, QED 0.24
Compound (SMILES): COc1c(C)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2c1=O
InChIKey: RZPJFYZNGVLPIL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 351.41, ALogP 2.46, HBA 6, HBD 2, PSA 84.31, QED 0.76
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccc(C#N)o1)n2Cc1ccccc1
InChIKey: VNWUTINXMLGHRR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.72, HBA 5, HBD 1, PSA 66.78, QED 0.54
Compound (SMILES): CC(O)[C@@H]1NC(=O)NCc2nc(no2)[C@H](CO)NC(=O)COCCOCCNC1=O
InChIKey: ANEVIHZUUWXYHB-UXSKAQMCSA-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) incubated for 15 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 430.42, ALogP -3.07, HBA 10, HBD 6, PSA 197.17, QED 0.28
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2)C1CC1
InChIKey: QTTBCYFVRARNAY-DYVFJYSZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.43, ALogP 1.91, HBA 7, HBD 2, PSA 111.71, QED 0.75
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc12
InChIKey: KMJARBDPKVNCTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.47, ALogP 4.61, HBA 6, HBD 3, PSA 117.98, QED 0.35
Compound (SMILES): O=C(Cc1ccc2ncccc2c1)NCC1COc2ccccc2O1
InChIKey: CALOIORLZPQHQM-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by nanoluciferase based assay
Measurement: IC50 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 334.38, ALogP 2.73, HBA 4, HBD 1, PSA 60.45, QED 0.8