lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1
InChIKey: MAUYBIZYWSBKLE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.86, ALogP 3.9, HBA 5, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: XYRUTIZVXIKKKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.43, ALogP 4.32, HBA 7, HBD 1, PSA 99, QED 0.58
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: URTPIOIKUGTKJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins in presence of [alpha-32P]ATP
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 3.61, HBA 7, HBD 1, PSA 99, QED 0.66
Compound (SMILES): O=C(NC1CCCCCC1)c1cccn(Cc2cccc(I)c2)c1=O
InChIKey: SAFCFWSMQRVAMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.32, ALogP 3.95, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCOC(=O)CCCn1cccc(C(=O)NC2CCCCCC2)c1=O
InChIKey: LRDHSGYXMWOQNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 348.44, ALogP 2.64, HBA 5, HBD 1, PSA 77.4, QED 0.61
Compound (SMILES): O=C(O)CCCn1cccc(C(=O)NC2CCCCCC2)c1=O
InChIKey: ZIYHRNUUMSIKNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 2.17, HBA 4, HBD 2, PSA 88.4, QED 0.79
Compound (SMILES): CC1CCC(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: BQLMLESQRPERCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 342.41, ALogP 3.34, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CC1CCC(NC(=O)c2cccn(Cc3ccccc3)c2=O)CC1
InChIKey: PJHSAZYPRMKDCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.42, ALogP 3.21, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): CCCn1cccc(C(=O)NC2CCC(C)CC2)c1=O
InChIKey: XNSHNAOXDBHXAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 276.38, ALogP 2.57, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): CCCCn1cccc(C(=O)NC2CCC(C)CC2)c1=O
InChIKey: BTRLEVJMKJXOEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 290.41, ALogP 2.96, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CC1CCC(NC(=O)c2cccn(CCO)c2=O)CC1
InChIKey: YUCXEGMZOYJSDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.35, ALogP 1.15, HBA 4, HBD 2, PSA 71.33, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)c2cccn(CCCO)c2=O)CC1
InChIKey: DPQRHEXFFPEQGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 1.54, HBA 4, HBD 2, PSA 71.33, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(Br)cn(Cc2ccc(F)cc2)c1=O
InChIKey: VRYXNVNTWFHKHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.31, ALogP 4.25, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(Br)cn(CCN2CCOCC2)c1=O
InChIKey: BGIRTFQKCXMFOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.36, ALogP 2.4, HBA 5, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): CCCCn1cc(Br)cc(C(=O)NC2CCCCCC2)c1=O
InChIKey: LMVPFIHDCHVQMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 369.3, ALogP 3.86, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c(=O)n(Cc3ccc(F)cc3)c2)cc1
InChIKey: LBHFUMXOUHHRRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Competitive antagonist activity at human CB2 receptor expressed in CHO membranes assessed as inhibition of HU-210-induced [35S]GTPgammaS binding
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 448.54, ALogP 5.16, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(-c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: JPHQPWZIYRCUGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 418.51, ALogP 5.16, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SIFKNECWLVONIH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 522.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.76, QED 0.47
Compound (SMILES): CC#C[C@@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SIFKNECWLVONIH-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 522.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.76, QED 0.47
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SIFKNECWLVONIH-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.47, ALogP 2.88, HBA 6, HBD 2, PSA 99.76, QED 0.47
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: FOKWKBQHMYNDFN-PXNSSMCTSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.5, ALogP 2.34, HBA 6, HBD 2, PSA 99.76, QED 0.67
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIKey: FOKWKBQHMYNDFN-FXAWDEMLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.5, ALogP 2.34, HBA 6, HBD 2, PSA 99.76, QED 0.67
Compound (SMILES): CCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TYNUBFMBHRHVLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 536.5, ALogP 3.27, HBA 6, HBD 2, PSA 99.76, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C(C#CC3CC3)C2)cn1
InChIKey: HXRSDQKXOIZPAT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 548.51, ALogP 3.27, HBA 6, HBD 2, PSA 99.76, QED 0.45
Compound (SMILES): CC(C)(C)C#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: CMHCVXHGXOKFNA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by Alpha Screen assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 564.55, ALogP 3.91, HBA 6, HBD 2, PSA 99.76, QED 0.43
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc4ncnn4c3)c(=O)n(C(C)C)c2s1
InChIKey: PZENHOQOINDFGF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.46, ALogP 2.89, HBA 8, HBD 2, PSA 106.21, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc4nnnn4c3)c(=O)n(C(C)C)c2s1
InChIKey: YXEMZXLVGMJZKR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.45, ALogP 2.29, HBA 9, HBD 2, PSA 119.1, QED 0.54
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc4cnnn4c3)c(=O)n(C(C)C)c2s1
InChIKey: YSUBCEOGBDXSQS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.46, ALogP 2.89, HBA 8, HBD 2, PSA 106.21, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc4nncn4c3)c(=O)n(C(C)C)c2s1
InChIKey: OFLZZZOMDACGRE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.46, ALogP 2.89, HBA 8, HBD 2, PSA 106.21, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C(=O)O)c2s1
InChIKey: XGAMHWBNQFNHNU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.42, ALogP 2.31, HBA 7, HBD 3, PSA 126.21, QED 0.62
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C(N)=O)c2s1
InChIKey: SJXYZWADIQBLJO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 386.44, ALogP 1.71, HBA 7, HBD 3, PSA 132, QED 0.61
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)c(=O)n(C(C)C)c2s1
InChIKey: UCIJIBKSJFYGEO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.43, ALogP 2.64, HBA 7, HBD 2, PSA 101.8, QED 0.75
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(=O)n(C(C)C)c2s1
InChIKey: UOTOVOLUGUVSRN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.43, ALogP 3.38, HBA 6, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(OC)nc3)c(=O)n(C(C)C)c2s1
InChIKey: IFJKXJLNGMWOHT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.47, ALogP 3.25, HBA 7, HBD 2, PSA 98.14, QED 0.7
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(=O)n(C(C)C)c2s1
InChIKey: KPKUEPBKGGGGLV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.47, ALogP 3.25, HBA 7, HBD 2, PSA 98.14, QED 0.7
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(=O)n(C(C)C)c2s1
InChIKey: XATCLTUMHJWJDN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.45, ALogP 3.11, HBA 7, HBD 2, PSA 112.7, QED 0.72
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(=O)n(C(C)C)c2s1
InChIKey: LGFKSIAROJRJDY-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.45, ALogP 3.11, HBA 7, HBD 2, PSA 112.7, QED 0.72
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(-c4nnn(C)n4)nc3)c(=O)n(C(C)C)c2s1
InChIKey: NLSMXSWXYIDORK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 439.51, ALogP 2.43, HBA 10, HBD 2, PSA 132.51, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(-c4nnnn4C)nc3)c(=O)n(C(C)C)c2s1
InChIKey: PHWSEHLIXFUKOW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 439.51, ALogP 2.43, HBA 10, HBD 2, PSA 132.51, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CC)c(=O)c3)c(=O)n(C(C)C)c2s1
InChIKey: QDHKAMBZQUBEGD-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as inhibition of pBR322 DNA supercoiling after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.49, ALogP 3.03, HBA 7, HBD 2, PSA 98.02, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cc(C)n(CC)c(=O)c3)c(=O)n(C(C)C)c2s1
InChIKey: QTURTFTWEFXRHE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.52, ALogP 3.34, HBA 7, HBD 2, PSA 98.02, QED 0.67
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1
InChIKey: BHGVYFYZPZRTFZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.52, ALogP 2.66, HBA 8, HBD 2, PSA 107.25, QED 0.6
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1
InChIKey: WXDNPHNYOBOIQM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.55, ALogP 2.96, HBA 8, HBD 2, PSA 107.25, QED 0.58
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1
InChIKey: XXYDWRHARDMGQK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 431.52, ALogP 2.66, HBA 8, HBD 2, PSA 107.25, QED 0.6
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn4ncnc4c3)c(=O)n(C(C)C)c2s1
InChIKey: YEDSLFIZDGXUKE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.46, ALogP 2.89, HBA 8, HBD 2, PSA 106.21, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC)nc2s1
InChIKey: DWMVVFDZEYIPJT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.37, ALogP 2.3, HBA 7, HBD 2, PSA 101.92, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncnc3)c(=O)[nH]c2s1
InChIKey: VZSGYUDWPWWDMZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 316.35, ALogP 1.58, HBA 6, HBD 3, PSA 112.66, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(=O)n(C)c2s1
InChIKey: PIPBCUQMUDNZJX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.38, ALogP 2.34, HBA 6, HBD 2, PSA 88.91, QED 0.71
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC)c2s1
InChIKey: JSVBXPDVCMCJQE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.41, ALogP 2.68, HBA 6, HBD 2, PSA 88.91, QED 0.76
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C)c2s1
InChIKey: LHKCLKRGRJHELV-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as inhibition of pBR322 DNA supercoiling after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 357.44, ALogP 3.24, HBA 6, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CC3)c2s1
InChIKey: DBEJDOXBHGKTLP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.45, ALogP 3.07, HBA 6, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(F)F)c2s1
InChIKey: OROGWDTYOWLRMS-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.39, ALogP 2.93, HBA 6, HBD 2, PSA 88.91, QED 0.71
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(C)C)c2s1
InChIKey: DMEUWOUOMPOIFT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.47, ALogP 3.32, HBA 6, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1
InChIKey: HDSYKPYXRVXIRI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.5, ALogP 3.87, HBA 6, HBD 2, PSA 88.91, QED 0.59
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1
InChIKey: BZVIHDQMYRAGBF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.49, ALogP 3.71, HBA 6, HBD 2, PSA 88.91, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCCCC3)c2s1
InChIKey: OUOXPHUGQSVSFK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.53, ALogP 4.24, HBA 6, HBD 2, PSA 88.91, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCOCC3)c2s1
InChIKey: NPZXFMLRVAYQJZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B ATPase activity after 100 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.5, ALogP 3.09, HBA 7, HBD 2, PSA 98.14, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-c2cnc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)s2)cc1
InChIKey: FJOQYMZGRJDHMB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 431.56, ALogP 6.35, HBA 4, HBD 2, PSA 70.42, QED 0.5
Compound (SMILES): Cc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1-c1ncc(-c2ccc(C(=O)O)cc2)s1
InChIKey: QGFUCEYQCFIDDU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as inhibition of ATRA-induced transcriptional activity by luciferase/beta-galactosidase reporter gene assay
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.58, ALogP 6.66, HBA 4, HBD 2, PSA 70.42, QED 0.47
Compound (SMILES): COCCOCOc1ccc(-c2ncc(-c3ccc(C(=O)O)cc3)s2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: JTLFYCPEOALNOG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 519.66, ALogP 6.64, HBA 6, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): COCCOCOc1cc(C)c(-c2ncc(-c3ccc(C(=O)O)cc3)s2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: IAJBGLWFKBOYOR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 533.69, ALogP 6.95, HBA 6, HBD 1, PSA 77.88, QED 0.22
Compound (SMILES): COc1nc(-c2ccc(C(=O)O)cc2)cnc1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: VZNGJYZENKDKJD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.54, ALogP 5.69, HBA 5, HBD 2, PSA 92.54, QED 0.51
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-JHOUSYSJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QZSFQPHEUVUELH-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2Cc2ccccc2)CC1
InChIKey: QXOBKIRFUARKIM-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 1587 nM (pChEMBL 5.800000190734863)
Descriptors: MW 588.86, ALogP 6.76, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2CC2CCCCC2)CC1
InChIKey: RPYLXLZFYRJJRF-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3731 nM (pChEMBL 5.429999828338623)
Descriptors: MW 594.91, ALogP 7.49, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: OEYKGNQBONTICI-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 564.91, ALogP 7.35, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: QPJPUFCOZLRSHG-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 570.96, ALogP 8.08, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: ACQMEHHQPLMUFS-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 550.88, ALogP 6.82, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: NBDDRLZYBYKBNQ-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 556.93, ALogP 7.55, HBA 2, HBD 3, PSA 69.45, QED 0.2
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: KETHCTYCUDJRDS-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 619.63, ALogP 5.92, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: AAPZSPRLZTTYLQ-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 625.68, ALogP 6.64, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: KJWRUZWDWGKWLC-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 595.67, ALogP 6.5, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: CSBZGIDXCYZWBQ-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 601.72, ALogP 7.23, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: RGVQPTYZIONKLB-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 581.65, ALogP 5.97, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: GFZCQXKNPODXJK-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 587.7, ALogP 6.7, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Nicotinic acetylcholine receptor alpha3/beta4/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Binding affinity to alpha3beta4alpha5 nAChR (unknown origin)
Measurement: Ki = 9062 nM (pChEMBL 5.039999961853027)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-STEQJIOHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-DDJHWDJXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)O)c(N)[n+]1[O-]
InChIKey: CLCNYONWEUZQJY-UHFFFAOYSA-N
Target: 3-hydroxyanthranilate 3,4-dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46953
Assay: Inhibition of 3-HAO in Sprague-Dawley rat brain homogenates using [1-14C]-3-HANA as substrate assessed as [14C]-QUIN production after 1 hr by liquid scintillation spectrometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 168.15, ALogP -0.09, HBA 3, HBD 2, PSA 90.26, QED 0.45
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C(C)(C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: BQERIMYONAXXOG-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.51, ALogP 2.86, HBA 7, HBD 1, PSA 83.73, QED 0.8
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)[C@@H](C)C2)c(C)c1
InChIKey: ZRAMOXHZLIIJGI-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 413.52, ALogP 3.01, HBA 7, HBD 1, PSA 83.73, QED 0.78
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](CC)C2)c(C)c1
InChIKey: OUQMRFNKTXMQLQ-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.49, ALogP 3.83, HBA 6, HBD 0, PSA 54.63, QED 0.75
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C(C)C)C2)c(C)c1
InChIKey: ZSZPJPDILVXOQO-LJQANCHMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 4.08, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)C(C(F)(F)F)C2)c(C)c1
InChIKey: VNXCJVIMGDXNFY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.43, ALogP 3.99, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): CCc1nc(N2CCN(c3ccc(OC)cc3C)C[C@@H]2C)no1
InChIKey: ZNIZGTIDQLDJRN-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 2.66, HBA 6, HBD 0, PSA 54.63, QED 0.86
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1
InChIKey: IDCAZOYSDXUCSQ-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 330.43, ALogP 3.05, HBA 6, HBD 0, PSA 54.63, QED 0.84
Compound (SMILES): CCc1nc(N2CCN(c3ccc(OC(C)C)cc3C)C[C@@H]2C)no1
InChIKey: JETUWKUAWWKCSC-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 3.44, HBA 6, HBD 0, PSA 54.63, QED 0.83
Compound (SMILES): CCc1nc(N2CCN(c3ccc(Oc4ccccc4)cc3C)C[C@@H]2C)no1
InChIKey: VQHOVAJPGAPLNS-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 4.45, HBA 6, HBD 0, PSA 54.63, QED 0.65
Compound (SMILES): CCc1nc(N2CCN(c3ccc(OC(F)(F)F)cc3C)C[C@@H]2C)no1
InChIKey: CYXONBZPDHADDK-LBPRGKRZSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.38, ALogP 3.55, HBA 6, HBD 0, PSA 54.63, QED 0.82
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(Cl)c1
InChIKey: WTTLUPPQSDIOHE-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.88, ALogP 3.79, HBA 6, HBD 0, PSA 54.63, QED 0.78
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C(F)(F)F)c1
InChIKey: CKQBIZVEVNNJAA-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.43, ALogP 4.15, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(C(C)(F)F)n3)[C@@H](C)C2)c(C)c1
InChIKey: HLCJPYQMBCLLDQ-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.41, ALogP 3.6, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): CCOc1cnc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1
InChIKey: PNFGQYGHKTVBQU-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 331.42, ALogP 2.45, HBA 7, HBD 0, PSA 67.52, QED 0.83
Compound (SMILES): CCOc1cc(C)c(N2CCN(c3noc(CC)n3)[C@@H](C)C2)cn1
InChIKey: OPRXXWUPPCSXBS-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 331.42, ALogP 2.45, HBA 7, HBD 0, PSA 67.52, QED 0.83
Compound (SMILES): CCOc1cnc(N2CCN(c3noc(C(C)(F)F)n3)[C@@H](C)C2)c(C)c1
InChIKey: LXSWBKBEIDDODR-LBPRGKRZSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3, HBA 7, HBD 0, PSA 67.52, QED 0.8
Compound (SMILES): CCOc1ccc(N2CCN(c3noc(CNC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: OGBDDLADHPXGNI-AWEZNQCLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 373.46, ALogP 2.13, HBA 7, HBD 1, PSA 83.73, QED 0.83
Compound (SMILES): CCOc1ccc(N2CCN(c3noc([C@H](C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: HRSAPEKZOYYIGR-GJZGRUSLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.48, ALogP 2.69, HBA 7, HBD 1, PSA 83.73, QED 0.82
Compound (SMILES): CCOc1ccc(N2CCN(c3noc([C@@H](C)NC(C)=O)n3)[C@@H](C)C2)c(C)c1
InChIKey: HRSAPEKZOYYIGR-LSDHHAIUSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.48, ALogP 2.69, HBA 7, HBD 1, PSA 83.73, QED 0.82
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)CC2C)cc1
InChIKey: NXWDRRVGSHPYMQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 3.14, HBA 6, HBD 0, PSA 54.63, QED 0.81
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3noc(CC)n3)cc2)cc1
InChIKey: KIDNZWCWEXJSCA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 308.38, ALogP 4.75, HBA 4, HBD 0, PSA 48.15, QED 0.66
Compound (SMILES): CCCOc1ccc(-c2ccc(-c3noc(CC)n3)cc2)c(C)c1
InChIKey: YOKSJJIAKOKTLA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.41, ALogP 5.06, HBA 4, HBD 0, PSA 48.15, QED 0.64
Compound (SMILES): CCCOc1ccc(N2CCN(c3noc(CC)n3)CC2)c(C)c1
InChIKey: MHNDUMDXMGPBQB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human ACC2 assessed as acetylCoA to malonylCoA conversion after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.43, ALogP 3.06, HBA 6, HBD 0, PSA 54.63, QED 0.81