lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by RFBA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 assessed as inhibition of SDF1-induced calcium mobilization
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N3CCCC(CO)C3)c2)c(C)c1
InChIKey: OKEMHXYCVVXUPH-PMCHYTPCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 575.78, ALogP 5.25, HBA 7, HBD 3, PSA 99.49, QED 0.25
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human recombinant MEK1 expressed in insect cells after 20 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q3SZX4
Assay: Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2703.4 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in T8 cells using Bodipy FL-prazosin substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding affinity to ROCK1
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human PKCeta by RFBA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N3CCCC(CO)C3)c2)c(C)c1
InChIKey: OKEMHXYCVVXUPH-PMCHYTPCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 575.78, ALogP 5.25, HBA 7, HBD 3, PSA 99.49, QED 0.25
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha in cell free system after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha in cell free system after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by time-dependent inhibition assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDA T0.3 cells using rhodamine 123 substrate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08556
Assay: Antagonist activity at rat CCR5 assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant GSK3alpha in cell free system after 60 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta in cell free system after 90 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B S282T mutant in HCV genotype 1b infected in HuH7.5Lcu-Neo cells assessed as reduction in viral replication by luciferase reporter gene assay
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: KVQYHOITLPMKDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric filter-binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 315.33, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q1ZY22
Assay: Antagonist activity at rabbit CCR5 assessed as inhibition of RANTES-induced calcium mobilization
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta in cell free system after 90 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human recombinant MEK1 expressed in insect cells after 20 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31V mutant in HCV genotype 1b infected in HuH7.5Lcu-Neo cells assessed as reduction in viral replication by luciferase reporter gene assay
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human recombinant MEK1 expressed in insect cells after 20 mins
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from DP1 in human platelet membrane
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to PPIA (unknown origin) assessed as dissociation constant
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human recombinant MEK1 expressed in insect cells after 20 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TP receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 382.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from IP receptor in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by fluorescence polarization assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change after 4 hrs by flow cytometry
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9900.1 nM (pChEMBL 5)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84