lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Nc1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)[nH]1
InChIKey: NGVLFUQRAAIZOR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 426.39, ALogP 5.85, HBA 4, HBD 2, PSA 63.35, QED 0.42
Compound (SMILES): O=c1[nH]c(Nc2ccccc2)cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIKey: KKASGXLJIUNWIK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 396.37, ALogP 5.84, HBA 3, HBD 2, PSA 54.12, QED 0.46
Compound (SMILES): O=c1[nH]c(Nc2ccccc2)cc2cc(-c3ccccc3F)ccc12
InChIKey: DYJWMMKACDDSEZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.36, ALogP 5.08, HBA 2, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): O=c1[nH]c(Nc2ccccc2)cc2cc(-c3ccsc3)ccc12
InChIKey: REVOJCBMWJQKIF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 318.4, ALogP 5, HBA 3, HBD 2, PSA 44.89, QED 0.56
Compound (SMILES): Nc1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1
InChIKey: OURCBWJERHUWHH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 327.39, ALogP 4.52, HBA 3, HBD 3, PSA 70.91, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)cc1OCC(C)C
InChIKey: NGLLMTXOEUUFHB-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 500.55, ALogP 4.21, HBA 7, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(C)COc1nc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)n1
InChIKey: PGOIJPWFDTUDBN-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.43, ALogP 3.4, HBA 8, HBD 2, PSA 153.78, QED 0.42
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)n1
InChIKey: DVDWJRRALCINNP-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 431.45, ALogP 4.01, HBA 7, HBD 2, PSA 140.89, QED 0.42
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2cccc3ccccc23)c1
InChIKey: LBRGEAGMONGALR-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 514.53, ALogP 6.31, HBA 6, HBD 2, PSA 128, QED 0.19
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1
InChIKey: SVTUHQAOSUHFHA-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.46, ALogP 4.61, HBA 6, HBD 2, PSA 128, QED 0.42
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIKey: BZZIHOXLFRPPPC-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Disruption of human recombinant c-Myc-Max/DNA (unknown origin) binding assessed as complex level by electrophoretic mobility shift assay relative to control
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 464.47, ALogP 5.16, HBA 6, HBD 2, PSA 128, QED 0.31
Compound (SMILES): O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIKey: HDQHGRLURKGIFL-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 321.38, ALogP 3.19, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)n1
InChIKey: BCDPSMWQIKCTQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 501.55, ALogP 4.18, HBA 9, HBD 2, PSA 146.31, QED 0.34
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(O)cc3)CC2)n1
InChIKey: DIMSGQIGOHTNTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 472.55, ALogP 3.98, HBA 8, HBD 3, PSA 123.4, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIKey: YOEPIIPOBDLVJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 535.63, ALogP 2.92, HBA 9, HBD 3, PSA 163.33, QED 0.39
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)CN1CCC(Nc2nccc(Oc3c(C)cc(C#N)cc3C)n2)CC1
InChIKey: AZUCMKKWICFYPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase p66/p51 assessed as reduction in biotin-labeled dUTP incorporation into DNA using polyr(A) x oligo(dT)16 template/primer hybrid
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 549.66, ALogP 3.23, HBA 9, HBD 3, PSA 163.33, QED 0.38
Compound (SMILES): CCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LXVYGNQYTGZEHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.59, ALogP 4.66, HBA 5, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccc(NS(C)(=O)=O)c(F)c2)C2CCCC2)CC1
InChIKey: GTVYDJJNJYGPKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 570.65, ALogP 5.44, HBA 5, HBD 2, PSA 91.4, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)C2CCCC2)cc1F
InChIKey: JTOJUEFEERFUIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 587.7, ALogP 6.63, HBA 5, HBD 2, PSA 88.16, QED 0.32
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccc(NS(C)(=O)=O)c(F)c2)C2CCCCC2)CC1
InChIKey: XQGRBLSMXCQIMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 584.68, ALogP 5.83, HBA 5, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: CRYUDAWLVJDEPD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 578.63, ALogP 5.3, HBA 5, HBD 2, PSA 91.4, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2ccccc2)cc1F
InChIKey: BRNKWEOOMIDNEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 595.68, ALogP 6.48, HBA 5, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2cccc(F)c2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZEAZUKHHCGIWEL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 596.62, ALogP 5.43, HBA 5, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2cccc(F)c2)cc1F
InChIKey: OZRXHDUHGXFVID-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 613.67, ALogP 6.62, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: DGJXNOYOQIWTFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 596.62, ALogP 5.43, HBA 5, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2ccc(F)cc2)cc1F
InChIKey: MAXDKGSWEZICAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 613.67, ALogP 6.62, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: YMOVRMWTEMKADF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 592.66, ALogP 5.6, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): Cc1cccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: YUQRQEBCGXLGEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of pH-induced activation by FLIPR assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 592.66, ALogP 5.6, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): Cc1cccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: USRLUSYJJVHIKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 609.71, ALogP 6.79, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DFCPEYZSYPMKMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 592.66, ALogP 5.6, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: OPIXMECYNNTCAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 609.71, ALogP 6.79, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(Cc2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: CQRNFKZUIPAJDW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 592.66, ALogP 5.49, HBA 5, HBD 2, PSA 91.4, QED 0.32
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(Cc2ccc(F)cc2)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: FIWQIGJCMOFUBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 610.65, ALogP 5.63, HBA 5, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): Cc1ccc(CC(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: RNPSJKRCTCAWGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 623.74, ALogP 6.99, HBA 5, HBD 2, PSA 88.16, QED 0.24
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: XCUBPGSXTUDSLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 530.59, ALogP 4.44, HBA 5, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): CC(C)(C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZYHGSNJEPGGHFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 547.64, ALogP 5.63, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CCC(C)(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RKVNUVWWFBRHSI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 544.62, ALogP 4.83, HBA 5, HBD 2, PSA 91.4, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COS(C)(=O)=O)OC1=O
InChIKey: JEBZNTXSZSEATC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.61, ALogP 4.75, HBA 7, HBD 1, PSA 106.97, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(C)=O)OC1=O
InChIKey: KSVVYWFYWZBJDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.55, ALogP 5.34, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)OC1=O
InChIKey: ILUYPGUSRNYQOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.73, ALogP 7.86, HBA 7, HBD 1, PSA 106.97, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccccc2C(=O)c2ccccc2)OC1=O
InChIKey: IJMWVTHSAPIELD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 576.73, ALogP 7.86, HBA 7, HBD 1, PSA 106.97, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC1=CC(=O)OC(COCc2ccccc2)C1
InChIKey: GHXFKGBCIJKORU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 472.67, ALogP 7.43, HBA 5, HBD 0, PSA 61.83, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)CC(COCc2ccccc2)OC1=O
InChIKey: DSAJWAYFCOKGCV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 472.67, ALogP 7.38, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)CC(CO)OC1=O
InChIKey: PBPDCGBXCVRUIK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 382.54, ALogP 5.16, HBA 5, HBD 2, PSA 83.83, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: OAMLACAIJYAFPW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 382.54, ALogP 6.12, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: HWGCQBITAVIFGZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 410.6, ALogP 6.9, HBA 5, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): CCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: AVGQGZSRENFMLT-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.38, ALogP 3.78, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CC(C)C(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: FZKJQNLTVRXRKY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP 1.29, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: ZMJALGTUBWZFSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.22, ALogP 1.43, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: BAVWBPZLRWOINY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.16, ALogP 0.65, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(CC)OC1=O
InChIKey: JVUIKWWCZHVYRL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 396.57, ALogP 6.51, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
InChIKey: FXHORQMDGKYJLY-JBACZVJFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.99, ALogP 3.12, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-KVIMGBSASA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChIKey: OFRZKNOAEKYJPI-IHPCNDPISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 Main protease expressed in Escherichia coli using Dabcyl-KTSAVLQ/SGFRKME(Edans) as substrate by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.57, ALogP 1.19, HBA 6, HBD 4, PSA 142.7, QED 0.33
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: YDHLZYPCVKECFG-ACRUOGEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.54, ALogP 2.46, HBA 5, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)nnn1-c1ccc(N)cc1
InChIKey: ZJJODMWSRDYXER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.71
Compound (SMILES): COc1ccc(-n2nnc(-c3ccc(N)cc3)c2C)cc1
InChIKey: NSWHIWCNGRWREV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.33, ALogP 2.83, HBA 5, HBD 1, PSA 65.96, QED 0.75
Compound (SMILES): COc1ccc(-c2nnn(-c3ccc(S(C)(=O)=O)cc3)c2C)cc1
InChIKey: CEQYXGJURGGDAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 343.41, ALogP 2.65, HBA 6, HBD 0, PSA 74.08, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1
InChIKey: OBAICMYWONZOSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of LPS-induced COX1 in human whole blood assessed as reduction in TXB2 levels by radioimmunoassay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 311.34, ALogP 2.96, HBA 6, HBD 0, PSA 58.4, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1
InChIKey: YYMWXMCZWXKUTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of PGH2 production using arachidonic acid as substrate by TMPD oxidation based colorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.26, ALogP 4.16, HBA 4, HBD 0, PSA 40.19, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(CC)(CC)OC1=O
InChIKey: YUXUWMYYRDVHJL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.6, ALogP 6.9, HBA 5, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC2(CCCC2)OC1=O
InChIKey: LYMYYCIEXZQOED-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.58, ALogP 6.65, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: TXUDLWOPMHSIIH-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 309.41, ALogP 4.08, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: SNFVJSHMYSEFRX-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 323.44, ALogP 4.01, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(CCC(=O)O)cc2)cc1
InChIKey: HJTGXTXPIYURLA-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 337.46, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCOC(=O)COCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: VGGWQMVERJCXME-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 381.52, ALogP 4.46, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(COCC(=O)O)cc2)cc1
InChIKey: GQSYJJSGQPOWGN-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 353.46, ALogP 3.98, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(CCn3cnnn3)cc2)cc1
InChIKey: WCWTZUQOGQQNGK-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 361.49, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(CCn3ncnn3)cc2)cc1
InChIKey: XKUCBPWVGMSFND-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 361.49, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.64
Compound (SMILES): COC(=O)CCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: AAZRUJBRNBEHMO-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 351.49, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(C(C)(C)C(=O)O)cc2)cc1
InChIKey: PAKUIJPXTOTTNJ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 351.49, ALogP 4.74, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCOC(=O)CCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: IWYOPNLGILOBQE-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 365.52, ALogP 4.88, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(CCNC(=O)C(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIKey: CVVVHSAIWUMKNN-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 478.68, ALogP 5.41, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): C[C@@H](C(=O)NCCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1)C(=O)OC(C)(C)C
InChIKey: DTZZTBXJVWULRN-YADHBBJMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 464.65, ALogP 5.02, HBA 4, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): COC(=O)CCCC(=O)NC1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIKey: AUOUNTFIDHVYOR-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.66, ALogP 5.61, HBA 4, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): COC(=O)CC(=O)NCCc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: XAFWLFYVMGYIOM-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 408.54, ALogP 3.6, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): COC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIKey: ABMIIPGFGQPNJZ-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 391.56, ALogP 5.37, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)CC(=O)NC1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIKey: QNKCGPKXVIIZNH-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 448.61, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(C3(NC(=O)CCCC(=O)O)CCCC3)cc2)cc1
InChIKey: OIJOAYUCGZZKRF-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 462.63, ALogP 5.52, HBA 3, HBD 2, PSA 69.64, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(Cc3nnn[nH]3)cc2)cc1
InChIKey: IJBTYJPHTARPJE-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 347.47, ALogP 3.48, HBA 4, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)C(=O)Nc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: FEFADKBRFCOSPK-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 408.54, ALogP 4.52, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIKey: VTPFUUDSFBQYDB-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.49, ALogP 4.18, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1
InChIKey: NWARXTXDBNSWOA-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 351.49, ALogP 4.79, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@H](c2cccc(-c3cncnc3)c2)N=C(N)S1
InChIKey: OTJAZSWMNQGVHJ-IRXDYDNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.46, ALogP 3.98, HBA 7, HBD 1, PSA 90.19, QED 0.75
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)N=C(N)S1
InChIKey: ZNDAYQFTAYAHER-IRXDYDNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.44, ALogP 4.26, HBA 7, HBD 1, PSA 90.19, QED 0.71
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cccc(C#N)c3)cs2)N=C(N)S1
InChIKey: CEGMKFULIAKHNW-WMZOPIPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.53, ALogP 5.13, HBA 7, HBD 1, PSA 88.2, QED 0.67
Compound (SMILES): CC#Cc1cncc(-c2csc([C@@H]3C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)c1
InChIKey: JHXBUZHKTRBUPU-HKUYNNGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.55, ALogP 5.02, HBA 7, HBD 1, PSA 77.3, QED 0.62
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)S1
InChIKey: FUYTWXXAKIOQLY-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.39, ALogP 5.07, HBA 7, HBD 2, PSA 106.4, QED 0.51
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(-c3cncnc3)c(F)cc2F)N=C(N)S1
InChIKey: UWUREBMKVJWTPP-PXNSSMCTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.47, ALogP 4.43, HBA 7, HBD 1, PSA 90.19, QED 0.68
Compound (SMILES): CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)s2)c1
InChIKey: JUKQEMGCHDDVPT-AVRDEDQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.02, ALogP 5.85, HBA 7, HBD 1, PSA 77.3, QED 0.5
Compound (SMILES): Cc1noc(CC(C)(C)O)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: ACFHKZODPNAMLG-KXBFYZLASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 395.48, ALogP 3.98, HBA 6, HBD 2, PSA 84.64, QED 0.82
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(-c3cccnc3C#N)c(F)cc2F)N=C(N)S1
InChIKey: MCYSRDKWCCPOAF-UGKGYDQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells stably transfected with APP751 containing Swedish mutation assessed as reduction in Abeta (1 to 40) and Abeta (1 to 42) production incubated for 19 hrs
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.49, ALogP 4.91, HBA 7, HBD 1, PSA 101.09, QED 0.62
Compound (SMILES): O=C(O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: MDXDEVDOOLNVAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.85, ALogP 2.9, HBA 7, HBD 1, PSA 94.42, QED 0.53
Compound (SMILES): CS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: VBHUDCXGFXRLFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.93, ALogP 2.47, HBA 8, HBD 0, PSA 91.26, QED 0.45
Compound (SMILES): CCS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: SWWRPROUTDGFFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.96, ALogP 2.86, HBA 8, HBD 0, PSA 91.26, QED 0.42
Compound (SMILES): COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1OC
InChIKey: DKDWGNLSJSKKHH-HMMYKYKNSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 2.86, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): COc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1O
InChIKey: VFZYPVWQBTVMAJ-XMHGGMMESA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of mouse recombinant ATGL expressed in African green monkey COS7 cells assessed as reduction in triglyceride hydrolase activity using radio-labelled triolein substrate incubated for 1 hr by liquid scintillation counting
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 311.38, ALogP 2.56, HBA 5, HBD 1, PSA 48.3, QED 0.88