lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc(O)c(NS(C)(=O)=O)c2)cc1)c1ccc(C2C(C(N)=O)c3ccccc3C(=O)N2c2ccc(C(C)(C)C)c(Cl)c2)cc1
InChIKey: YBMZOQYPYFFMSK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 766.32, ALogP 7.71, HBA 7, HBD 4, PSA 162.14, QED 0.09
Compound (SMILES): CC1Sc2ncc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccccc3)nnc21
InChIKey: ZXSWRCLBYACETI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.53, ALogP 5.17, HBA 7, HBD 1, PSA 85.84, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCC4CCC(c5nc6c(C(N)=O)cccc6[nH]5)CC4)cc3Cl)nc2n1C1CCCC1
InChIKey: DALPKOQVYNSXBL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 344.9 nM (pChEMBL 6.460000038146973)
Descriptors: MW 682.23, ALogP 6.32, HBA 8, HBD 4, PSA 163.92, QED 0.14
Compound (SMILES): COc1c(Cl)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1Nc1cc(C)[nH]n1
InChIKey: OYZUYCFXRCSBHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.91, ALogP 3.61, HBA 8, HBD 2, PSA 109.86, QED 0.44
Compound (SMILES): N[C@H]1CN(c2ncccc2C(F)(F)F)C[C@@H]1C1CC1
InChIKey: WWFLEURUPUPRRL-KOLCDFICSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 271.29, ALogP 2.27, HBA 3, HBD 1, PSA 42.15, QED 0.9
Compound (SMILES): CN1CC2(CCN(c3nc(Nc4cn(C(F)F)cn4)cnc3C#N)C2)C1
InChIKey: AUBVSRLWPUGPKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.37, ALogP 1.83, HBA 8, HBD 1, PSA 85.9, QED 0.89
Compound (SMILES): CC(=O)c1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: HPGPPQUSSUKCAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.5, ALogP 4.54, HBA 4, HBD 2, PSA 77.67, QED 0.48
Compound (SMILES): CCN(Cc1cc2c(C(F)(F)F)cn(-c3cccc(C4(c5nncn5C)CCC4)c3)c(=O)c2[nH]1)CC(C)C
InChIKey: BGPTYDYJRDDNKT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 526.61, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.33
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(Cl)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: HOCXLXSTVIIQAW-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 503.91, ALogP 4.01, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCCF)c1c32
InChIKey: DYQUMJMWSSVIHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 291.37, ALogP 1.8, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc3c(c2)CCCCC3)c1O
InChIKey: SCKJCSFCZZPQCS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.01, ALogP 4.38, HBA 10, HBD 3, PSA 146.37, QED 0.24
Compound (SMILES): O=C1c2cc(Cc3ccccc3)nn2CCCN1Cc1ccc(F)cc1
InChIKey: YYVMZIWJAMRUKG-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 349.41, ALogP 3.66, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1Cl)OCc1cccnc1
InChIKey: QALPBYAFVIHEEH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.94, ALogP 5.15, HBA 5, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: OXEBKMLWDYDWJP-UIRHIDMSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.51, ALogP 5.53, HBA 6, HBD 1, PSA 63.41, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)cc1OC
InChIKey: IEHAYMPXZOGZKG-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 491.02, ALogP 5.12, HBA 7, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)nc2)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: WCTVWZNXHFUBKN-FULLSBAXSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 631.78, ALogP 2.2, HBA 7, HBD 4, PSA 158.29, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3C)s2)cc1
InChIKey: SHWPZMQDQWZRPX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.5, ALogP 4.02, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): Oc1c(-c2nnc(N[C@@H]3CCOC[C@H]3O)c3cnccc23)ccc2c1CCO2
InChIKey: ZNDNEFJCVTXVNB-HZPDHXFCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as decrease in IL-1beta level incubated for 3 hrs followed by nigericin stimulation for 1 hr by AlphaLisa assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.4, ALogP 1.89, HBA 8, HBD 3, PSA 109.62, QED 0.63
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(Cl)cc1
InChIKey: RCVUMXNWFGSQDD-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.77, ALogP 1.37, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(C(F)(F)F)c2)c1O
InChIKey: GARWFHXZOHVGIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 529.89, ALogP 4.13, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(I)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SQGDNCAQWGGFBZ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 595.36, ALogP 3.96, HBA 6, HBD 2, PSA 108.99, QED 0.25
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(C(C)C)cc6)n5)c4)ccc23)cn1
InChIKey: AFJLHPGZSAQZAA-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 596.74, ALogP 8.52, HBA 7, HBD 2, PSA 93.96, QED 0.17
Compound (SMILES): CO[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CNC5(C)CCC5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: ZKOQELBAEKKDEM-GHKKRPSHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 540.59, ALogP 4.59, HBA 7, HBD 2, PSA 89.76, QED 0.36
Compound (SMILES): CCC(CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1OCC[C@H]1c1ccccc1
InChIKey: CRXLWQBQRLPOIG-HNNXBMFYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 289.36, ALogP 2.75, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(C#N)c3)CC2)nn1
InChIKey: WOUIXQGYRXZJAD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 659.72, ALogP 4.84, HBA 9, HBD 3, PSA 157, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2F)cs1
InChIKey: RXXXZDRWJMFMTH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1F)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: XNYCMJVEBOYEQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 338.34, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: FYAQOXTWZAMGKN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 697.28, ALogP 6.41, HBA 8, HBD 3, PSA 116.08, QED 0.11
Compound (SMILES): CC(C)(O)c1cc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc2c1
InChIKey: LDFLQOYUXXPFSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 421.5, ALogP 4.23, HBA 7, HBD 3, PSA 104.57, QED 0.54
Compound (SMILES): COc1cccc(OCCCN)c1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: NWOIJHCGFIYVAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.4, ALogP 2.01, HBA 9, HBD 2, PSA 123.9, QED 0.58
Compound (SMILES): O=C(Nc1ccc(CN2C[C@H]3C[C@@H](C2)O3)cc1)c1cc(N2CCC[C@@H]2c2cc(F)ccc2F)c[nH]c1=O
InChIKey: FAVAFNUQKGIWDE-TVZXLZGTSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 506.55, ALogP 4.22, HBA 5, HBD 2, PSA 77.67, QED 0.52
Compound (SMILES): O=C(CC1CC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: WEJYWTCLBIBGRC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 349.44, ALogP 3.46, HBA 3, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: WVFOTSXHKDTSIU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.3, ALogP 2.89, HBA 3, HBD 2, PSA 49.82, QED 0.77
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1R in C57Bl/6Jhsd mouse cortex membrane incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
Compound (SMILES): Oc1c(-c2nnc(N[C@@H]3CCCC[C@H]3O)c3cnccc23)ccc2c1CCC2
InChIKey: AHBMWXRUUKLMRG-RTBURBONSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as decrease in IL-1beta level incubated for 3 hrs followed by nigericin stimulation for 1 hr by AlphaLisa assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.46, ALogP 3.6, HBA 6, HBD 3, PSA 91.16, QED 0.65
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIKey: FGIHITJPAATQAF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 468.93, ALogP 6.19, HBA 4, HBD 1, PSA 53.43, QED 0.44
Compound (SMILES): O=C(O)CCc1cc(-c2ccccc2)ccc1O
InChIKey: HYOZVLNXPSFCPV-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Inverse agonist at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.27, ALogP 3.08, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIKey: CLXNFLTTYNRVOB-UWWGRGCZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 640.61, ALogP 7.09, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2N)CC1
InChIKey: MAWCTUONMAZCIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human NEK2 by Kinase-Glo luminescent assay
Measurement: IC50 = 34.27 nM (pChEMBL 7.460000038146973)
Descriptors: MW 517.06, ALogP 3.2, HBA 9, HBD 3, PSA 119.72, QED 0.41
Compound (SMILES): O=C(NCC(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: YOKKCQQJNHEAGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.33, ALogP 2.64, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4cnc(Cl)cc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: HZKFUAXCMCIKDQ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 744.56, ALogP 5.06, HBA 10, HBD 2, PSA 142.75, QED 0.22
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: AQKIXOQSTNKBRC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 729.79, ALogP 2.66, HBA 10, HBD 2, PSA 169.4, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3F)nc2=O)cc1Cl
InChIKey: UIEPYJQSPDAXHJ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 467.93, ALogP 3.43, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: CUKGLHCXYNCJKI-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.38, ALogP 1.51, HBA 5, HBD 4, PSA 130.39, QED 0.3
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1Cl)OCc1cccnc1
InChIKey: BCIZBXCMZJSXRV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.94, ALogP 5.15, HBA 5, HBD 2, PSA 83.56, QED 0.49
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O)N1CCCC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VNUBLVAQRRVGBE-MJHBNLPCSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 84970 nM (pChEMBL 4.070000171661377)
Descriptors: MW 934.93, ALogP -8.5, HBA 19, HBD 14, PSA 470.15, QED 0.06
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OVFRGLVVLNXMFF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RGBFVHISRHBOGA-GRXVBDQISA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1039.08
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2ccccc2Cl)n(Cc2ccccn2)n1
InChIKey: MCPCITXSXSYWIW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.87, ALogP 4.6, HBA 5, HBD 2, PSA 97.11, QED 0.46
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1)N1CCCC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FHMUMCZOEUXDBV-TZEQGHAVSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1495.67
Compound (SMILES): CC(C)Oc1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc1F
InChIKey: SJCQYDWOVLLLNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.48, ALogP 2.44, HBA 7, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIKey: KQUKHINHCUELQL-UHFFFAOYSA-N
Target: Aquaporin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92482
Assay: Inhibition of AQP3 channel in human erythrocyte assessed as inhibition of glycerol permeability
Measurement: IC50 ~ 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 364.4, ALogP 3.37, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): CC(=O)NCc1cccc(-c2ccc(C(=O)N[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)o2)c1
InChIKey: GAZZSNXWVTYWSC-XQTSAMOFSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 404.42, ALogP 0.14, HBA 7, HBD 5, PSA 141.26, QED 0.48
Compound (SMILES): COc1cc2sc(C(=O)NCCC(=O)O)c(Cl)c2cc1OC
InChIKey: URIJEIBSFMRBKM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 343.79, ALogP 2.78, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@@+](C)[O-]
InChIKey: JJGUELHYJFCDMI-IZNSARCZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)CC(C)(C)C)cc1
InChIKey: OGPPQGSYRGOKPU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF incubated for 30 mins by microplate reader assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 312.39, ALogP 1.89, HBA 4, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): S=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: KIIZLMFGYAXDCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 471.67, ALogP 5.49, HBA 3, HBD 4, PSA 64.77, QED 0.19
Compound (SMILES): COCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cnc(OC(C)C)c(F)c3)n2)CC1
InChIKey: MIEDTUCJFNFYOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 471.53, ALogP 2.46, HBA 8, HBD 1, PSA 106.54, QED 0.59
Compound (SMILES): O=C(CCCCl)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: CSSWJTRZYYYWQL-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.05, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): COc1cc2nc(C)nc(Oc3ccc(/C=N/Nc4ccccc4)cc3)c2cc1OC
InChIKey: GYJPCEDNEKOEBM-MFKUBSTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.144 nM (pChEMBL 9.84000015258789)
Descriptors: MW 414.46, ALogP 5.19, HBA 7, HBD 1, PSA 77.86, QED 0.33
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCC(=O)N5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: SARSAHMVCMOYCS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 743.82, ALogP 3.05, HBA 10, HBD 2, PSA 169.4, QED 0.31
Compound (SMILES): C/C(=N\Nc1nc2ccccc2n1C1CN(C2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1)c1ccccn1
InChIKey: AXNQNPVSVCEGTP-LALXJTNGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.72, ALogP 3.19, HBA 11, HBD 2, PSA 145.13, QED 0.18
Compound (SMILES): O=C(CCCOc1cc2ncnc(Nc3cccc(F)c3)c2c2c1OCCO2)NO
InChIKey: YOEHLDPKOMCUHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.39, ALogP 2.95, HBA 8, HBD 3, PSA 114.83, QED 0.31
Compound (SMILES): CS(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1
InChIKey: OMEDWWQRZSAREW-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.6, ALogP 2.84, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CN(C)CC[C@@H]1CCCN1c1cccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(Cl)s2)C(=O)OCC[S@+](C)[O-])c1.Cl
InChIKey: FRFXJTZBTDFYRU-SDGZBDNBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 619.23, ALogP 2.32, HBA 9, HBD 2, PSA 131.11, QED 0.24
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: OHPQMANUVWNMBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 393.44, ALogP 4.01, HBA 7, HBD 2, PSA 93.57, QED 0.65
Compound (SMILES): C[C@H](Nc1ncnc2[nH]ccc12)C(C)(C)C
InChIKey: GWLPCPRVXZDOQA-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 218.3, ALogP 2.8, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CONC(=O)C(C)CNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: RHYPYVSYPNTBGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.4, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.73
Compound (SMILES): N[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)c2cc(Cc3cc(F)cc(F)c3)nn2C1
InChIKey: FTIZJNZMDWTMGX-SFHVURJKSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.41, ALogP 3.75, HBA 4, HBD 1, PSA 64.15, QED 0.62
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: MVYZMMSILOKZMJ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.46, ALogP 4.37, HBA 6, HBD 2, PSA 108.99, QED 0.27
Compound (SMILES): COC(=O)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LCFCBHZPBBRQJV-PUECVXPYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.4, ALogP 2.48, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XGKZALHEBFEYIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 841.89, ALogP 6.32, HBA 12, HBD 3, PSA 198.88, QED 0.07
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(O3)C(=O)c3ccccc3C1=O)CCCC2
InChIKey: SMXMYOKSYZVNAQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 453.45, ALogP 4.31, HBA 7, HBD 1, PSA 125.42, QED 0.45
Compound (SMILES): c1ccc2c(c1)CC[C@@H]2Nc1nc(Nc2ccncn2)nc2[nH]ccc12
InChIKey: ACXJHALEFRMBCO-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.39, ALogP 3.59, HBA 6, HBD 3, PSA 91.41, QED 0.52
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCCC6(CC6)C5)[nH]c4c3=O)c2)CCC1
InChIKey: JDIZGJIZFHAKFX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 536.6, ALogP 5.31, HBA 6, HBD 1, PSA 71.74, QED 0.38
Compound (SMILES): CN1CC2(C1)CN(c1ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc1)C2
InChIKey: OVVQFYLJPVJRFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 372.44, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(NC(=O)c2ccc(Oc3ccc(C4C(C(N)=O)c5ccccc5C(=O)N4c4ccc(C(C)(C)C)c(Cl)c4)cc3)cc2)ccc1O
InChIKey: ZBPZAOLADUMKJA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 717.22, ALogP 8.32, HBA 6, HBD 4, PSA 151.06, QED 0.09
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.5, ALogP 4.5, HBA 5, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): Cn1c(N2CCc3ccccc3C2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: YQNZMKRYFUWORP-LYBHJNIJSA-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 preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.87, ALogP 3.31, HBA 5, HBD 0, PSA 42.53, QED 0.66
Compound (SMILES): CNC(=O)c1cc(N2CC(c3nc4ccccn4c3C(=O)NC)C2)nc2ccccc12
InChIKey: MHGVMBHRKCMKPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 414.47, ALogP 2.21, HBA 6, HBD 2, PSA 91.63, QED 0.53
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4nc(Br)ccc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: JZZSZWUUVHTHNK-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 789.01, ALogP 5.17, HBA 10, HBD 2, PSA 142.75, QED 0.22
Compound (SMILES): O=S(=O)(CCc1ccccc1)N1OCC[C@H]1c1ccccc1
InChIKey: GZKFLJFQDFRBRI-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 317.41, ALogP 2.94, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H]6C[C@H]65)[nH]c4c3=O)c2)CCC1
InChIKey: YGCFXLBSFIPDDN-GAJHUEQPSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.58, ALogP 4.92, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): Nc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: NLTLOXFEXLOAHG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 142.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.26, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): N#Cc1cccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)c1
InChIKey: ICFOKAHIAZMPHC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 371.37, ALogP 4.54, HBA 5, HBD 1, PSA 75.01, QED 0.71
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccc(/C=C4\SC(=S)NC4=O)cc3)n2)cc1
InChIKey: NHPLIDLFVQFTDB-GAXJMJBXSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 34040 nM (pChEMBL 4.46999979019165)
Descriptors: MW 436.59, ALogP 5.05, HBA 7, HBD 2, PSA 66.38, QED 0.25
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CN(c3ccccc3)C2)N1
InChIKey: QCBCQHINZPLVLJ-DEOSSOPVSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to CM5 chip-immobilized human RANKL assessed as dissociation constant by SPR analysis
Measurement: Kd = 3984 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.56, ALogP 4.65, HBA 3, HBD 3, PSA 60.16, QED 0.44
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)c4cc(CNC5(C)CCC5)[nH]c4c3=O)c2)C[C@H](C)C1
InChIKey: QAHVSGNLKRODDE-NZFXNERUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 524.59, ALogP 5.21, HBA 6, HBD 2, PSA 80.53, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCc4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: HPADHKOHNCHKED-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 812.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 600.08, ALogP 4.55, HBA 8, HBD 4, PSA 163.92, QED 0.2
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cccc([C@]5(c6nncn6C)C[C@H](C)C5)c4)c(=O)c3[nH]2)C1
InChIKey: SGQNORYGWASHTA-IHPVIADISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 510.69, ALogP 5.27, HBA 6, HBD 1, PSA 71.74, QED 0.38
Compound (SMILES): CNC1CCc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c3cn(C4CCOCC4)c(=O)cc3c2C1
InChIKey: LNGLWSGYHVCRDM-QNSVNVJESA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.59, ALogP 5.33, HBA 6, HBD 2, PSA 68.18, QED 0.48
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: RWMCCJZRSMCFSP-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: YPMAHVJZKLOUBX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 391.37, ALogP 4.18, HBA 4, HBD 2, PSA 85.08, QED 0.7