lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(C)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: MKEWIJNFJBRNAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.43, ALogP 2.77, HBA 5, HBD 1, PSA 81.16, QED 0.67
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: ASJUXNPQBIFFSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 398.85, ALogP 3.12, HBA 5, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Br)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: IVOGPBBSWDPXLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.3, ALogP 3.23, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): O=C(c1cc(F)cc(F)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: SKVOUYMNCAOVRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.77, ALogP 2.78, HBA 5, HBD 1, PSA 81.16, QED 0.64
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: LCJWQGQFJNCJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.68, ALogP 3.81, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): O=C(c1cc(Br)cc(Br)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: UJNJGOBTGJDOBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 528.58, ALogP 4.03, HBA 5, HBD 1, PSA 81.16, QED 0.49
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)c1cc(Br)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: MHYSTCUJJJINET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.13, ALogP 3.92, HBA 5, HBD 1, PSA 81.16, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCCn2cc(C)c(=O)[nH]c2=O)c1
InChIKey: VUUVUFYLPZRILJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.87, ALogP 3.43, HBA 5, HBD 1, PSA 81.16, QED 0.63
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCCn2c(C)cc(=O)[nH]c2=O)c1
InChIKey: ZRGDGBXCSXMXGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.87, ALogP 3.43, HBA 5, HBD 1, PSA 81.16, QED 0.63
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2ccc(O)c(O)c2)NC1=O
InChIKey: VTROMDPBGYYNKS-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.45, ALogP 3.63, HBA 6, HBD 3, PSA 93.35, QED 0.71
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ISXFZZRQEKMYIS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 429.48, ALogP 4.35, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: NOFMZAPRRFUBHE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 445.94, ALogP 4.86, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1cccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1
InChIKey: KQNFZFJGPHXITJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: HNSNXHZPUIPOMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.49, ALogP 5.23, HBA 7, HBD 1, PSA 72.93, QED 0.36
Compound (SMILES): COc1cccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1
InChIKey: YRLPENQUGQKFDF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.52, ALogP 4.22, HBA 8, HBD 1, PSA 82.16, QED 0.42
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(OC(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: LKMMCQPDVSJRRR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.49, ALogP 5.11, HBA 8, HBD 1, PSA 82.16, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: QYLZNKVFDLGVRE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.5, ALogP 4.08, HBA 8, HBD 1, PSA 96.72, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: PLDDEVDTYQCEIE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 454.52, ALogP 3.31, HBA 8, HBD 2, PSA 116.02, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: OIZQKMOIORIKEQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 429.48, ALogP 4.35, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(Cl)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: KBJYSRHSJYBKKN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 445.94, ALogP 4.86, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1
InChIKey: IMHWIHXPHJJZTK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ILYFHQSYVIIYCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.49, ALogP 5.23, HBA 7, HBD 1, PSA 72.93, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1
InChIKey: TYEJNYBSHQDJLE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.52, ALogP 4.22, HBA 8, HBD 1, PSA 82.16, QED 0.42
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: PUBAARFUNAFXTH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 495.49, ALogP 5.11, HBA 8, HBD 1, PSA 82.16, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ZKFDXBQDFIAXCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.5, ALogP 4.08, HBA 8, HBD 1, PSA 96.72, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C(N)=O)cc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: FQZQPGLOFYFDDO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.52, ALogP 3.31, HBA 8, HBD 2, PSA 116.02, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1
InChIKey: LNYQCUZGWOWGBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.48, ALogP 4.35, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3Cl)cc2-c2ccc3ncnn3c2)n1
InChIKey: PGTOIJUGGQHTNV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 445.94, ALogP 4.86, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3C)cc2-c2ccc3ncnn3c2)n1
InChIKey: UEVUIWJRJMRVRI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(Br)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: NQFVJAYQCZUYON-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 349.27, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(F)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: VAJIVJCXOGUMLA-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.36, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(C#N)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: MHNCXJYXUMASPR-ZLHSVIROSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 295.38, ALogP 3.69, HBA 3, HBD 1, PSA 61.09, QED 0.79
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: WNYWRAYXFFPPGN-QDTBLXIISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 315.37, ALogP 3.73, HBA 4, HBD 1, PSA 80.44, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CXYPVKBFRMXQDI-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 315.37, ALogP 3.73, HBA 4, HBD 1, PSA 80.44, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OUTYSJWUIGIGQH-HIONPOMWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 360.37, ALogP 3.63, HBA 6, HBD 1, PSA 123.58, QED 0.63
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(F)c4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: QXHIDJUDUUGHNO-KZYPNPOXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.5, ALogP 5.36, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(C=O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: NPDLEHWKNOIADX-MVWRLGRASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 10990.06 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.38, ALogP 3.63, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cn1
InChIKey: DASDTNQBONOUKS-DLBZAZTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as reduction of of LPS-induced TNFalpha production pretreated 15 mins before LPS challenge measured 5 hrs post LPS challenge
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.45, ALogP 1.43, HBA 7, HBD 3, PSA 118.37, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1
InChIKey: GOTHOSMNYBPXSQ-LSDHHAIUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as reduction of of LPS-induced TNFalpha production pretreated 15 mins before LPS challenge measured 5 hrs post LPS challenge
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.42, ALogP 2.14, HBA 7, HBD 3, PSA 118.37, QED 0.39
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)NO)cn1
InChIKey: LHYOTWUSFMELDU-ZWKOTPCHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as reduction of of LPS-induced TNFalpha production pretreated 15 mins before LPS challenge measured 5 hrs post LPS challenge
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.47, ALogP 2.58, HBA 6, HBD 3, PSA 109.14, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1
InChIKey: FZWNXIRLUBTKJY-JKSUJKDBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as reduction of of LPS-induced TNFalpha production pretreated 15 mins before LPS challenge measured 5 hrs post LPS challenge
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.44, ALogP 3.29, HBA 6, HBD 3, PSA 109.14, QED 0.4
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)cn1
InChIKey: JKXLDQBQCXALPZ-DLBZAZTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as reduction of of LPS-induced TNFalpha production pretreated 15 mins before LPS challenge measured 5 hrs post LPS challenge
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 393.45, ALogP 2.19, HBA 6, HBD 3, PSA 109.14, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)nc1
InChIKey: AHNMTSUUYUMNIJ-LSDHHAIUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as reduction of of LPS-induced TNFalpha production pretreated 15 mins before LPS challenge measured 5 hrs post LPS challenge
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 447.42, ALogP 2.9, HBA 6, HBD 3, PSA 109.14, QED 0.41
Compound (SMILES): CC1NC(=O)C(C#N)=C(SCc2ccccc2)S1
InChIKey: BFIALVSRBPCDMI-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZEY1
Assay: Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or standard pyruvate kinase/lactate dehydrogenase-coupled absorbance-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.39, ALogP 2.86, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): CC1(C)NC(=O)C(C#N)=C(SCc2ccccc2)S1
InChIKey: JWTUKGYUKOPURQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 290.41, ALogP 3.25, HBA 4, HBD 1, PSA 52.89, QED 0.93
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OZCTZEQRPXUHPT-JYRVWZFOSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZEY1
Assay: Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or standard pyruvate kinase/lactate dehydrogenase-coupled absorbance-based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 287.7, ALogP 3.92, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2)o1
InChIKey: IWWQHOIKFFPVAC-LCYFTJDESA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Yersinia pestis
UniProt: Q8ZEY1
Assay: Inhibition of His6-tagged Yersinia pestis KIM6 CDP-ME kinase assessed as ADP production after 30 mins by Kinase Glo luminescence-based assay or standard pyruvate kinase/lactate dehydrogenase-coupled absorbance-based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 253.26, ALogP 3.26, HBA 4, HBD 0, PSA 51.8, QED 0.61
Compound (SMILES): Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: UBQRACCCHXXOJB-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 289.34, ALogP 1.4, HBA 6, HBD 2, PSA 80.41, QED 0.8
Compound (SMILES): Cl.OCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: OSMWLOMSZHOPDK-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 261.28, ALogP 0.97, HBA 6, HBD 2, PSA 80.41, QED 0.83
Compound (SMILES): Cl.OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: BWUWLUILHASZOX-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 receptor
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl
InChIKey: GEZWEAPBLKXKGN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 321.26, ALogP 4.16, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCN
InChIKey: KVGOOOHIOBROCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.24, ALogP 3.9, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): CNCCc1c[nH]c2cc(Br)ccc12
InChIKey: DZAHGJRRYXTGNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.14, ALogP 2.69, HBA 1, HBD 2, PSA 27.82, QED 0.86
Compound (SMILES): CCCc1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: SBLGIAMJLYZPGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 295.22, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.87
Compound (SMILES): C=CCc1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: MLHOEZKLSFADDX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.21, ALogP 3.42, HBA 1, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): CCC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC
InChIKey: QGRVPKVURRJLGF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.28, ALogP 4.38, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: ASNSVGRCYSMIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 242.37, ALogP 3.39, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CCC(C)(C)c1[nH]c2ccccc2c1CCNC
InChIKey: OMHHVTKNDWGWRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 244.38, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): COc1ccccc1NC(=S)n1cc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)n1
InChIKey: SIZVSOXOWUQCKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.52, ALogP 4.22, HBA 8, HBD 1, PSA 82.16, QED 0.42
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3OC(F)(F)F)cc2-c2ccc3ncnn3c2)n1
InChIKey: QNEZKTZXMXWKIX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.49, ALogP 5.11, HBA 8, HBD 1, PSA 82.16, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(F)c(F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: KXJQCXMOXJEWGW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.47, ALogP 4.49, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cc(F)cc(F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: HQXBCYRALRGSBE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 447.47, ALogP 4.49, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(Cl)c(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: NQTLJLTXIYFRLU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.38, ALogP 5.52, HBA 7, HBD 1, PSA 72.93, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cc(Cl)cc(Cl)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: CRMINYYCJSPAKF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.38, ALogP 5.52, HBA 7, HBD 1, PSA 72.93, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccc(C)c(C)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: DXMSNHAWVAWZAE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 439.55, ALogP 4.83, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cc(C)cc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1
InChIKey: NTGRBICGXVHAEF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 439.55, ALogP 4.83, HBA 7, HBD 1, PSA 72.93, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: ADPAOFCOASQLMC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.49, ALogP 6.25, HBA 7, HBD 1, PSA 72.93, QED 0.21
Compound (SMILES): COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1OC
InChIKey: RBKFYHBLKYGUMA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.55, ALogP 4.23, HBA 9, HBD 1, PSA 91.39, QED 0.38
Compound (SMILES): COc1cc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc(OC)c1
InChIKey: GPZPHIODKOXCET-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 471.55, ALogP 4.23, HBA 9, HBD 1, PSA 91.39, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CC[S+](C)[O-])C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: DISXKJJDDVRQSD-KLMIADJASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 563.76, ALogP 0.66, HBA 9, HBD 4, PSA 156.89, QED 0.16
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccccc3)n2)cc1OC
InChIKey: FISHPRGCSGTDKZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.35, ALogP 2.61, HBA 7, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): COc1cc(Nc2nc(N)n(-c3ccccc3)n2)cc(OC)c1OC
InChIKey: JDDJYABYQSKLRI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 341.37, ALogP 2.62, HBA 8, HBD 2, PSA 96.45, QED 0.71
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc1OC
InChIKey: BMTGHPXGBMXSDX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.36, ALogP 2.48, HBA 8, HBD 2, PSA 111.01, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccc(C(=O)O)cc3)n2)cc1OC
InChIKey: NJMXOPVRBDBOBD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.35, ALogP 2.31, HBA 8, HBD 3, PSA 124.52, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3cccc(C#N)c3)n2)cc1OC
InChIKey: LTHKWTSYBMPGMS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 336.36, ALogP 2.48, HBA 8, HBD 2, PSA 111.01, QED 0.74
Compound (SMILES): CCC(CCCCC(=O)Nc1ccccc1)CC(=O)NO
InChIKey: SHDLLCPVBGWJED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 after 30 mins by Fluor de Lys fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 292.38, ALogP 3.11, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: GYRWLOMLEBDSRS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.86, ALogP 5.03, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(C(=O)Nc1cc(F)cc(F)c1)N(C(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIKey: ZQMHFHUAKTVQPC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.89, ALogP 5.42, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(CCN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1
InChIKey: AVQODIGAPFGWID-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.89, ALogP 5.42, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CC(C)CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(Cl)cc1
InChIKey: YMOAISLWKGXWJD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.82, ALogP 4.36, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCC(C)c1[nH]c2ccccc2c1CCNC
InChIKey: VWKYWYIZNQDOMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 230.35, ALogP 3.44, HBA 1, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): CCCc1[nH]c2ccccc2c1CCNC
InChIKey: LJVAWGXCWSYMSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as inhibition of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 216.33, ALogP 2.88, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CNCCc1c(C(C)(C)C)[nH]c2ccccc12
InChIKey: CRGQVOYFGZSYOU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nACHR expressed in xenopus oocyte assessed as potentiation of acetylcholine-induced current by two electrode voltage clamp assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.35, ALogP 3.23, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: FPBNXYHEHLCUGS-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 377.49, ALogP 3.85, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIKey: PRQBLTDWNZALRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2ccccc2c1=O
InChIKey: UQECZBVIJKOGTA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.49, ALogP 3.86, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCC3)cc2)c2ccccc2c1=O
InChIKey: JOYSLGOQDKSDOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCCC3)cc2)c2ccccc2c1=O
InChIKey: OMWHONXOKQTOHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.52, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn(C(=S)NC3CCN(C)CC3)cc2-c2ccc3ncnn3c2)n1
InChIKey: SYJHUMZUDUDJLA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.56, ALogP 2.78, HBA 8, HBD 1, PSA 76.17, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn(C(=S)NC3CCN(Cc4ccccc4)CC3)cc2-c2ccc3ncnn3c2)n1
InChIKey: BNMHNCULQLQPPL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.66, ALogP 4.35, HBA 8, HBD 1, PSA 76.17, QED 0.35
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccc3nc(C)nn3c2)n1
InChIKey: KOGHAWGEVSKBMS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 425.52, ALogP 4.52, HBA 7, HBD 1, PSA 72.93, QED 0.43
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nc(C)nn3c2)n1
InChIKey: AJKCRAIFDAOTLV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 450.53, ALogP 4.39, HBA 8, HBD 1, PSA 96.72, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3cccc(C(N)=O)c3)cc2-c2ccc3nc(C)nn3c2)n1
InChIKey: CESLKFXFGDURME-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 468.55, ALogP 3.62, HBA 8, HBD 2, PSA 116.02, QED 0.39
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(cc(C)c(O)c3CC=C(C)C)[C@@H]1CO2
InChIKey: KDEQNCVCQDEWGJ-CCLHPLFOSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.55, ALogP 6.04, HBA 5, HBD 2, PSA 68.15, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc2c(cc1O)OC[C@H]1c3cc(C)c(O)c(CC=C(C)C)c3O[C@@H]21
InChIKey: HIFJVFRJNUZYGI-NVKVKWIFSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.64, ALogP 7.76, HBA 4, HBD 2, PSA 58.92, QED 0.4
Compound (SMILES): COc1cc(O)c(C/C=C(\C)CCC=C(C)C)c2c1[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2
InChIKey: KQOZBCGTGONGDN-UJVMDJEKSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.52, ALogP 5.95, HBA 5, HBD 2, PSA 68.15, QED 0.56
Compound (SMILES): COc1cc(Nc2nc(N)n(-c3cccc(N4CCOCC4)c3)n2)cc(OC)c1OC
InChIKey: UWGSOGYVRQSZJA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.48, ALogP 2.46, HBA 10, HBD 2, PSA 108.92, QED 0.59
Compound (SMILES): COc1cc(Nc2nc(N)n(C3CCCCC3)n2)cc(OC)c1OC
InChIKey: YTNHXHIXOLVLNY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.42, ALogP 3.13, HBA 8, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccccc3Cl)n2)cc1OC
InChIKey: RXCGURKRNJNTEK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 345.79, ALogP 3.26, HBA 7, HBD 2, PSA 87.22, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccccc3F)n2)cc1OC
InChIKey: RHGVZQUPOCRHGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.33, ALogP 2.75, HBA 7, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): COc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC
InChIKey: VSNJCPXJAHKLRS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 312.33, ALogP 2.01, HBA 8, HBD 2, PSA 100.11, QED 0.74
Compound (SMILES): COc1ccccc1Nc1nc(N)n(-c2ccccn2)n1
InChIKey: FELCCLMGXTVEGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.31, ALogP 2, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): Nc1nc(Nc2ccccc2Cl)nn1-c1ccccn1
InChIKey: KIUVCQMGYRAZME-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Displacement of [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 286.73, ALogP 2.64, HBA 6, HBD 2, PSA 81.65, QED 0.77