lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(/C=C/c2ccc(O)c(C(=O)O)c2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: GGQNPASTZPQPAK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm in presence of 10 mM orthosteric inhibitor, CCPST by fluorescence based analysis
Measurement: Kd = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 430.48, ALogP 4.81, HBA 3, HBD 3, PSA 97.84, QED 0.49
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCCF)c1c32
InChIKey: DYQUMJMWSSVIHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 291.37, ALogP 1.8, HBA 3, HBD 2, PSA 44.37, QED 0.89
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan 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): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3C)s2)cc1
InChIKey: SHWPZMQDQWZRPX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 4.02, HBA 5, HBD 3, PSA 83.12, QED 0.42
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2R by beta-counter analysis
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
Compound (SMILES): O=C(NCC(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: YOKKCQQJNHEAGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.33, ALogP 2.64, HBA 3, HBD 2, PSA 44.37, QED 0.81
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 446.38, ALogP 1.51, HBA 5, HBD 4, PSA 130.39, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIKey: KQUKHINHCUELQL-UHFFFAOYSA-N
Target: Aquaporin-9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ3
Assay: Inhibition of mouse AQP9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.4, ALogP 3.37, HBA 5, HBD 2, PSA 85.25, QED 0.66
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 619.23, ALogP 2.32, HBA 9, HBD 2, PSA 131.11, QED 0.24
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.4, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.73
Compound (SMILES): COC(=O)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LCFCBHZPBBRQJV-PUECVXPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.4, ALogP 2.48, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.5, ALogP 4.5, HBA 5, HBD 2, PSA 83.56, QED 0.56
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 N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
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: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING G230A/R293Q mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
Compound (SMILES): CCc1c(N2CC[C@H](N(C)C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JIQRNDHLAYBGQI-MULIXUIOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: GFVPTEUVMUCHLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: KGOOOHQKLRUVSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.33, ALogP 1.71, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-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 pEC50 at 60 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.3 +/- 0.04 No_unit)
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CC(C)OCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: HHBQGMDJSFMLCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc3ccccc3c2)s1
InChIKey: NZMHRXJSGRRBAI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.6, ALogP 4.67, HBA 5, HBD 3, PSA 83.12, QED 0.28
Compound (SMILES): Cc1ccc(C#Cc2ccc(O)c(C(=O)O)c2)c(Cl)c1
InChIKey: MPIIFFQCCOXLOT-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q14541
Assay: Agonist activity at human Gal4-HNFgamma-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: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 286.71, ALogP 3.45, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1c(C)cc(Oc2cccc(C(=O)O)c2)cc1Cl
InChIKey: VFMLIDCCFXMGDT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.87, ALogP 5.34, HBA 5, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): CONC(=O)C(F)(F)CNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: KYEJPIKUROZRPD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 392.36, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.71
Compound (SMILES): CCCNNC(=O)CCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: OJUYLYXTRXWRTA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.61, ALogP 4.92, HBA 6, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: XWRNJTHEONWDQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 381.32, ALogP 2.94, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CC(N2CCC2)CC3)cccc1C(F)(F)F
InChIKey: QPTHCXSHEZDOCB-YMBRHYMPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 540.63, ALogP 5.81, HBA 6, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): COCC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IPGAEBWHARPZOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1
InChIKey: PDUWTNSNRYDIMZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Binding affinity to CK II alpha' (unknown origin) assessed as dissociation constant
Measurement: Kd = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 634.71, ALogP 4.97, HBA 8, HBD 3, PSA 133.21, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(Cl)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: AMBJOKIKXQMYRD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of cGAMP-induced mouse STING transfected in human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 807.33, ALogP 8.36, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): CCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: BDXXHOMTDYSEDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.35, ALogP 2.4, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCC(CC)(c1ccc(C(=O)NCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)n1
InChIKey: BTEXLTFGTVAWMQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 513.68, ALogP 4.69, HBA 6, HBD 4, PSA 120.78, QED 0.18
Compound (SMILES): Cc1c(N2CC[C@@H](O)C2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-].Cl
InChIKey: UPQFTIJWZMUNAK-UCNVLUAZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 578.13, ALogP 1.28, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: PERJCFZJLHMHLM-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING G230A/R293Q mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.71, ALogP 2.54, HBA 6, HBD 2, PSA 110, QED 0.72
Compound (SMILES): CCc1c(N2CC[C@@H](N(C)C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JIQRNDHLAYBGQI-HCSCWGLGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): COc1cc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc(OC)c1OCC(=O)N1CCN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CC1
InChIKey: DQHDLPLIRYSFAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 146.23 nM (pChEMBL 6.829999923706055)
Descriptors: MW 790.86, ALogP 5.17, HBA 13, HBD 2, PSA 172.93, QED 0.18
Compound (SMILES): CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: NUWDCQVOANFVQE-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 120 mins by ADP-Glo assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.54, ALogP 2.92, HBA 7, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2cc(C)ccc21
InChIKey: ILMBIUFRDHNTSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1CC(=O)c2coc3c2[C@@]1(C)c1ccc2c(c1C3=O)CCC2=O
InChIKey: BBRLFLCZHFWWOY-IERDGZPVSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK-1 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.35, ALogP 2.78, HBA 6, HBD 0, PSA 90.65, QED 0.72
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: IMLGGINVWDNLNP-FERBBOLQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 608.14, ALogP 2.69, HBA 9, HBD 2, PSA 139.7, QED 0.3
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCN1CCNC1=O
InChIKey: GUHCNNGBFUCCTG-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 598.1, ALogP 1.48, HBA 8, HBD 3, PSA 154.22, QED 0.33
Compound (SMILES): COc1cc(CNC2Cc3ccccc3C2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: YNBTZVUBBRGZMZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: SJLUDZSXHFQCFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 259.35, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: JDGIOSIIVGKFJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 1789.54 nM (pChEMBL 5.75)
Descriptors: MW 862.02, ALogP 7.6, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-KGPVTJMWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): CC[C@@H](CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-QMMMGPOBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: DIUAEPSKDJOMHF-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.38, ALogP 2.79, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCF)cc2)ncc1Br
InChIKey: ZOPWHRVZHTXPOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.31, ALogP 4.43, HBA 6, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: UYAZEIAQRTVQME-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-JUOYHRLASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JJGUELHYJFCDMI-FGAOGKJBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: ACGAZQGBTOUULM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1cc2sc(C(=O)NC[C@H](C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-ZETCQYMHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UISBOVCZXJJHQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 898, ALogP 7.88, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIKey: ZESTWOFHURFEHJ-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.97, ALogP 2, HBA 6, HBD 3, PSA 132.88, QED 0.52
Compound (SMILES): CN(C)[C@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.Cl
InChIKey: RDMWFVKYNQNQRU-KRQWNTHJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): O=C(NCCF)c1ccc2c3c1CCN3CCNC2
InChIKey: HSHKZHXJUHNDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.32, ALogP 0.85, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCC(CNC(=O)c1sc2c(F)c(OC)c(OC)cc2c1F)C(=O)O
InChIKey: QSLLFPJUMJPKNM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 92700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 373.38, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): C[S@+]([O-])CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCC[C@@H](O)C2)c1
InChIKey: KFHIYAGBQMINEV-RFNRBPIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 578.13, ALogP 1.36, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-WYYITYDYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1nccn1C.Cl
InChIKey: NFKNCXDANWDGNL-AKXYIILFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 309.36, ALogP 2.1, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: YJYWJCYXIXNAAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CCc1c(N2CCN(CCO)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: VGOMVLXILDYRKX-CDSRAENBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 635.19, ALogP 1.2, HBA 9, HBD 3, PSA 168.41, QED 0.21
Compound (SMILES): CC(C)(O)Cn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: BEYMPUMSXZDYRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of wild type GCK (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
Compound (SMILES): CSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: WWKVOHPIKCDHLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.42, ALogP 1.25, HBA 4, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: DGVCCTJURVYOEM-QHHAFSJGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human partial length FLT3 D835V mutant (592 to 969 residues) expressed in mammalian expression system by KINOMEscan analysis
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C
InChIKey: JLNIRPLGKIIBBC-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using Methoxycarbonyl-D-Nle-Gly-Arg-pNA as substrate measured for 20 mins in presence of human plasma by RVV reagent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500, ALogP 2.09, HBA 7, HBD 2, PSA 121.88, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1Cl
InChIKey: KHDQXFGPHMQVDM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of cGAMP-induced mouse STING transfected in human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 777.3, ALogP 8.35, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: FJTSRDJNSPTGCT-KRWDZBQOSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at human CCR7 expressed in HEK293T cells assessed as inhibition of CCL19 mediated Galpha-o activation using Nano-glo nanoluciferase as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by real-time BRET based assay
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 461.54, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.6
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1cc(F)cc(F)c1
InChIKey: IJCWVIHHPXGISQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): COc1cc(CNCCC(C)C)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: NICFMWRZPWQTTB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.43, ALogP 3.12, HBA 5, HBD 2, PSA 86.47, QED 0.68
Compound (SMILES): CC1(C)C(/C=C/c2ccc(O)c(C(=O)O)c2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: GGQNPASTZPQPAK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Binding affinity to human glycolate oxidase measured at excitation wavelength of 470 to 662 nm and emission wavelength of 558 to 711 nm in presence of 10 mM orthosteric substrate, glycolate by fluorescence based analysis
Measurement: Kd = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 430.48, ALogP 4.81, HBA 3, HBD 3, PSA 97.84, 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 532.51, ALogP 5.53, HBA 6, HBD 1, PSA 63.41, QED 0.29
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 = 26080 nM (pChEMBL 4.579999923706055)
Descriptors: MW 446.38, ALogP 1.51, HBA 5, HBD 4, PSA 130.39, QED 0.3
Compound (SMILES): COC(=O)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LCFCBHZPBBRQJV-PUECVXPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.4, ALogP 2.48, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 448.5, ALogP 4.5, HBA 5, HBD 2, PSA 83.56, QED 0.56
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: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING R293Q mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: GFVPTEUVMUCHLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: LCVRBHCJJZWVHH-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 in presence of 15 nM chemerin-9 by Fluo-2 AM based FlexstationIII analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CC(C)OCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: HHBQGMDJSFMLCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): COCC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: IPGAEBWHARPZOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)cc3)CC2)nn1
InChIKey: PDUWTNSNRYDIMZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of CK II alpha' (unknown origin) by kinomescan analysis
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 634.71, ALogP 4.97, HBA 8, HBD 3, PSA 133.21, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(C(C)(C)C)c(Cl)c1)C(c1cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o1)C2C(N)=O
InChIKey: AMBJOKIKXQMYRD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING S154 mutant transfected in human THP-1 cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Luc based microplate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 807.33, ALogP 8.36, HBA 8, HBD 4, PSA 181.27, QED 0.08
Compound (SMILES): CCC(CC)(c1ccc(C(=O)NCCCCC(=O)NO)cc1)c1ccc(OCC(O)C(C)(C)C)c(C)n1
InChIKey: BTEXLTFGTVAWMQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 513.68, ALogP 4.69, HBA 6, HBD 4, PSA 120.78, QED 0.18
Compound (SMILES): O=C(Nc1cc(Cl)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: PERJCFZJLHMHLM-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING R293Q mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.71, ALogP 2.54, HBA 6, HBD 2, PSA 110, QED 0.72
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCOc2cc(C)ccc21
InChIKey: ILMBIUFRDHNTSS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: IMLGGINVWDNLNP-FERBBOLQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 608.14, ALogP 2.69, HBA 9, HBD 2, PSA 139.7, QED 0.3
Compound (SMILES): COc1cc(CNC2Cc3ccccc3C2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: YNBTZVUBBRGZMZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 389.46, ALogP 3.24, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): CC(C)NC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: SJLUDZSXHFQCFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: JDGIOSIIVGKFJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 194.75 nM (pChEMBL 6.710000038146973)
Descriptors: MW 862.02, ALogP 7.6, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): CCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: DIUAEPSKDJOMHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 341.38, ALogP 2.79, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCF)cc2)ncc1Br
InChIKey: ZOPWHRVZHTXPOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 460.31, ALogP 4.43, HBA 6, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: UYAZEIAQRTVQME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-JUOYHRLASA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of TPA (unknown origin) using CH3SO2-D-Phe-Gly-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): CCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: ACGAZQGBTOUULM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.33, ALogP 0.9, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UISBOVCZXJJHQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) by kinase selectivity profiling analysis
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 898, ALogP 7.88, HBA 12, HBD 3, PSA 198.88, QED 0.05