lovingscience/chembl-v37-raw-activities huggingface dataset:
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 XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor XIa (unknown origin) using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 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 263.32, ALogP 0.85, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-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 = 12100 nM (pChEMBL 4.920000076293945)
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 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 0.78
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of wild type HGK (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 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 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-ITD-F691L mutant expressed in mammalian expression system by KINOMEscan analysis
Measurement: Kd = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
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), 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 = 210 nM (pChEMBL 6.679999828338623)
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 = 29400 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Inhibition of human TRPC7 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 = 5200 nM (pChEMBL 5.28000020980835)
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 biotinylated human glycolate oxidase by surface plasmon resonance analysis
Measurement: Kd = 49100 nM (pChEMBL 4.309999942779541)
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 midazolam as substrate measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 10 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 2990 nM (pChEMBL 5.52400016784668)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.38, ALogP 1.51, HBA 5, HBD 4, PSA 130.39, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged wild-type mouse STING CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
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 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): 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 CMKLR1 (unknown origin) transfected in C9-stimulated HEK293 cells co-transfected with N-luc-arrestin-3 assessed as inhibition of chemerin-9 mediated arrestin recruitment by measuring C9 EC50 at 30 uM incubated for 15 mins by BRET analysis (Rvb = 96 nM)
Measurement: EC50 > 7000 nM (pChEMBL 5.15500020980835)
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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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 = 10000 nM (pChEMBL 5)
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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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: P68400
Assay: Binding affinity to CK2alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 634.71, ALogP 4.97, HBA 8, HBD 3, PSA 133.21, QED 0.18
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac)AMC as substrate by fluorogenic assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
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), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged wild-type mouse STING CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
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 = 620 nM (pChEMBL 6.210000038146973)
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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.35, ALogP 1.29, HBA 3, HBD 2, PSA 44.37, QED 0.84
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 > 50000 nM (pChEMBL 4.301000118255615)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 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: 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 > 10000 nM (pChEMBL 5)
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 assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in HEK293 cells by whole-cell patch-clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 898, ALogP 7.88, HBA 12, HBD 3, PSA 198.88, QED 0.05
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using MeOSuc-Ala-Phe-Lys-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.32, ALogP 0.85, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-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 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 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 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.78
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of wild type KHS (unknown origin)
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
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 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 FLT3-ITD-D835Y mutant by KINOMEscan analysis
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
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 smBiT tagged human CCR7 expressed in HEK293T cells assessed as inhibition of CCL19 mediated beta-arrestin2 recruitment using Nano-glo nanoluciferase as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by luminescence based analysis
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.54, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.6
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 2990 nM (pChEMBL 5.52400016784668)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Binding affinity to N-terminal 6xHis-tagged human STING R232H mutant CTD extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by ITC assay
Measurement: Kd = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
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 CMKLR1 (unknown origin) transfected in C9-stimulated HEK293 cells co-transfected with N-luc-arrestin-3 assessed as inhibition of chemerin-9 mediated arrestin recruitment by measuring C9 EC50 at 60 uM incubated for 15 mins by BRET analysis (Rvb = 96 nM)
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
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: Binding affinity to N-terminal 6xHis-tagged human STING R232H mutant CTD extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by ITC assay
Measurement: Kd = 216 nM (pChEMBL 6.670000076293945)
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 testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
Compound (SMILES): CCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: DIUAEPSKDJOMHF-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 = 218 nM (pChEMBL 6.659999847412109)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 10 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: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
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: 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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-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 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.36, ALogP 2.1, HBA 3, HBD 2, PSA 44.37, QED 0.9
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: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of wild type MINK (unknown origin)
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
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: Inhibition of GST/His-tagged human recombinant FLT3 ITD mutant (571 to 993 residues) expressed in baculovirus expression system using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
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 smBiT tagged human CCR7 expressed in HEK293T cells assessed as inhibition of CCL19 mediated beta-arrestin2 recruitment using Nano-glo nanoluciferase as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by luminescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.54, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.6
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 10 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 2990 nM (pChEMBL 5.52400016784668)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia 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 = 24620 nM (pChEMBL 4.610000133514404)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Antagonist activity at eYFP-tagged GPR1 (unknown origin) transfected in C9-stimulated HEK293 cells co-transfected with N-luc-arrestin-3 assessed as inhibition of chemerin-9 mediated arrestin recruitment by measuring C9 EC50 at 30 uM incubated for 15 mins by BRET analysis (Rvb = 2 nM)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia 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 = 46540 nM (pChEMBL 4.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
Compound (SMILES): CCCNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: DIUAEPSKDJOMHF-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 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 341.38, ALogP 2.79, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: UYAZEIAQRTVQME-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 10 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): 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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-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 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 309.36, ALogP 2.1, HBA 3, HBD 2, PSA 44.37, QED 0.9
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: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRalpha (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: DGVCCTJURVYOEM-QHHAFSJGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged human recombinant c-Kit (544 to 976 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 42.42 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.5, ALogP 4.35, HBA 5, HBD 2, PSA 80.06, QED 0.49
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 10 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 2990 nM (pChEMBL 5.52400016784668)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
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: Binding affinity to human recombinant NAMPT assessed as dissociation constant by SPR analysis
Measurement: Kd = 5013 nM (pChEMBL 5.300000190734863)
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: Agonist activity at STING in human THP1-Dual KO-STING 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Antagonist activity at eYFP-tagged GPR1 (unknown origin) transfected in C9-stimulated HEK293 cells co-transfected with N-luc-arrestin-3 assessed as inhibition of chemerin-9 mediated arrestin recruitment by measuring C9 EC50 at 60 uM incubated for 15 mins by BRET analysis (Rvb = 2 nM)
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
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: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using Ac-spermidine-AMC as substrate by fluorogenic assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
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: Agonist activity at STING in human THP1-Dual KO-STING 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 > 100000 nM (pChEMBL 4)
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 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of rabbit plasma by ecarin reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
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: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of wild type AMPKalpha1 (unknown origin)
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 2990 nM (pChEMBL 5.52400016784668)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Antagonist activity at eYFP-tagged GPR1 (unknown origin) transfected in C9-stimulated HEK293 cells co-transfected with N-luc-arrestin-3 assessed as inhibition of chemerin-9 mediated arrestin recruitment by measuring C9 pEC50 at 30 uM incubated for 15 mins by BRET analysis (Rvb = 8.6 +/- 0.13 No_unit)
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
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), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING 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 > 100000 nM (pChEMBL 4)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
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 rabbit plasma by RVV reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
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: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of wild type TAOK1 (unknown origin)
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Antagonist activity at eYFP-tagged GPR1 (unknown origin) transfected in C9-stimulated HEK293 cells co-transfected with N-luc-arrestin-3 assessed as inhibition of chemerin-9 mediated arrestin recruitment by measuring C9 pEC50 at 60 uM incubated for 15 mins by BRET analysis (Rvb = 8.6 +/- 0.13 No_unit)
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to NanoLuc-fused BRD4 BD2 (unknown origin) transfected in HEK293 cells incubated for 3 hrs by NanoBRET target engagement assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.53, ALogP 3.21, HBA 8, HBD 2, PSA 111.65, QED 0.51
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of minipig plasma by ecarin reagent based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of wild type LCK (unknown origin)
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.59, ALogP 4.64, HBA 9, HBD 3, PSA 122.39, QED 0.33
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 HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of TAMRA-labeled-(RG4)-C9 induced receptor internalization by measuring chemerin 9 EC50 at 30 uM incubated for 1 hrs by high content imaging analysis (Rvb = 28 nM)
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: KTHWMUSORLGHET-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 313.32, ALogP 2.01, HBA 3, HBD 2, PSA 44.37, QED 0.88
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 minipig plasma by RVV reagent based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28