lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N(Cc2[nH]ncc2-c2ccccc2)C2CCCCC2)cc1
InChIKey: BRULWPINKCDERW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.5, ALogP 5.06, HBA 3, HBD 1, PSA 58.22, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N(Cc2c(C)noc2-c2ccccc2)C2CCCCC2)cc1
InChIKey: LGLKFIKLBDQBHL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.51, ALogP 5.63, HBA 4, HBD 0, PSA 55.57, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N(Cc2csc(-c3ccccc3)n2)C2CCCCC2)cc1
InChIKey: AKCJUUTZUDUMRE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.55, ALogP 5.79, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N(Cc2c[nH]c(-c3ccccc3)n2)C2CCCCC2)cc1
InChIKey: IYHNJEOMFLZKOD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.5, ALogP 5.06, HBA 3, HBD 1, PSA 58.22, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N(Cc2cn(-c3ccccc3)nn2)C2CCCCC2)cc1
InChIKey: STKFRXDSXMUHFW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 4.25, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)C2CCCCC2)cc1
InChIKey: ZTJPHGHTGKOMBY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.94, ALogP 6.58, HBA 3, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N(Cc2cc(-c3ccccc3)on2)C2CCCCC2)cc1
InChIKey: UOGPZIIZCJBYGY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.48, ALogP 5.33, HBA 4, HBD 0, PSA 55.57, QED 0.57
Compound (SMILES): CC(C)CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
InChIKey: NQCSFWCJFQDXCF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 expressed in HEK293 cells assessed as inhibition of [3H]glycine uptake by scintillation proximity binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.46, ALogP 4.76, HBA 3, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
InChIKey: HCOIQQJHIUTQMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.66, HBA 7, HBD 0, PSA 77.17, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: GEVVQZHMFVFGLN-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.45, ALogP 2.85, HBA 6, HBD 2, PSA 118.64, QED 0.82
Compound (SMILES): CC1(C)Oc2ncnc(N)c2NC1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: HFRMBAKVLJMJNB-FDTIFPJHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.49, ALogP 4.13, HBA 6, HBD 3, PSA 110.36, QED 0.71
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@H](C)Cc2ccccc2S1(=O)=O
InChIKey: JXNTWEZCHZFFFF-DZFGPLHGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.57, ALogP 2.59, HBA 5, HBD 2, PSA 95.94, QED 0.68
Compound (SMILES): C[C@H]1Cc2ccccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Oc2ccccc2)C1
InChIKey: QOVJTTWNSODEQM-KSNOWIBYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.61, ALogP 3.63, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): C[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: KMJVCYPPUACVBA-BULFRSBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.61, ALogP 3.51, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): C[C@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: QWMFVYCKBXHNBV-BULFRSBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 542.62, ALogP 4.39, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): C[C@H]1Cc2ccc(C(F)(F)F)cc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: JWRBONGWULUHSB-BULFRSBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 542.62, ALogP 4.39, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S2(=O)=O
InChIKey: HBVUWAOBSCOTHE-OFAXGOBFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.65, ALogP 3.38, HBA 6, HBD 2, PSA 105.17, QED 0.6
Compound (SMILES): C[C@@H]1Cc2ccccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: VVKDKOMJDFZAIT-BVYCBKJFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 474.62, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): C[C@H]1Cc2ccccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: VVKDKOMJDFZAIT-YUXAGFNASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.62, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCc2ccccc2S1(=O)=O
InChIKey: AESGFSDTJBTWHL-LEWJYISDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.6, ALogP 3.12, HBA 5, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): C[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3)C(=O)O2)C1
InChIKey: QJHBHPWNGYDNDG-MPPVSAIVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease activity after 60 mins by HPLC analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.67, ALogP 3.12, HBA 6, HBD 2, PSA 116.25, QED 0.42
Compound (SMILES): C#CCCC(=O)NCCCCC(NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNCCCC(CCCNCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)n2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)n2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: JSGALAXOAFSLID-HDQCZNIJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 4073.63
Compound (SMILES): C#CCCC(=O)NCCCCC(NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(=O)[C@@H]2CCCN2C(=O)CNCCCC(CCCNCC(=O)N2CCC[C@H]2C(=O)n2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNCC(=O)N2CCC[C@H]2C(=O)n2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: VMVXMACDWWDCHF-AZLMCEPBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 3611.13
Compound (SMILES): C#CCCC(=O)NCCCCC(NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CCC(=O)NCCC(=O)NCCCC(CCCNC(=O)CCNC(=O)CCn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CCNC(=O)CCn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: ZCPPLUHRQKRVMA-IWFZYNEISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 3575.09
Compound (SMILES): C#CCCC(=O)NCCCCC(NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CCC(=O)NCCCC(CCCNC(=O)CCn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CCn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: AQNRZHHFDNXHOZ-ATGMIZADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 3361.86
Compound (SMILES): C#CCCC(=O)NCCCCC(NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C(CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: CEJQVQGTALSQBQ-CSCGTRAISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 3319.77
Compound (SMILES): C#CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CCC(=O)NCCCC(CCCNC(=O)CCn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCC#C)nn2)(NC(=O)CNC(=O)CCn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCC#C)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: AGOORMKEJIUXPA-VUQUCTEOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2851.22
Compound (SMILES): C#CCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCC#C)nn2)(NC(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCC#C)nn2)C(=O)NCCC(N)=O)nn1
InChIKey: NQDMUNTZASFZMJ-LSAFBTGKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2823.17
Compound (SMILES): C#CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCC(=O)NC(CCCNC(C)=O)(CCCNC(C)=O)C(=O)NCCC(N)=O)nn1
InChIKey: SYGNXVGOHRNDAL-BKWDYQQYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1231.39
Compound (SMILES): C#CCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCC#C)nn2)(NC(=O)CNC(C)=O)C(=O)NCCC(N)=O)nn1
InChIKey: YFXSNZPAXWMJDE-UHODIAJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 2034.29
Compound (SMILES): CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-ARROIKNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-TUJWMRSMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-DFMJLFEVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-PGTZCRIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrates after 5 mins by LC/MS analysis in presence of NADPH
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-OPVGUIJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrates after 5 mins by LC/MS analysis in presence of NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-MZPAXQNMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrates after 5 mins by LC/MS analysis in presence of NADPH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-VKHSVWCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrates after 5 mins by LC/MS analysis in presence of NADPH
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2c(Cc3ccccc3O)c(O)c(Cc3ccccc3O)c(O)c21
InChIKey: WBZSDBHJYZORRP-VWLOTQADSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Inhibition of Escherichia coli FtsZ GTPase activity
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.51, ALogP 5.4, HBA 6, HBD 4, PSA 107.22, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCCCC3)C2)cc1
InChIKey: JTSPMARFSWFYCR-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.6, ALogP 5.2, HBA 4, HBD 0, PSA 41.37, QED 0.53
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N[C@@H]2CCN(C(C)C)C2)cc1
InChIKey: CAEPBANEFIQOIS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 362.48, ALogP 3.55, HBA 4, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CCN(C(=O)c1ccc(-n2c(C)nc3ccccc32)cc1)[C@@H]1CCN(C(C)C)C1
InChIKey: OCKSMLBCSUYIST-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.53, ALogP 4.28, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): CCN(C(=O)c1ccc(-n2c(C)nc3ccccc32)cc1)[C@@H]1CCN(C2CCC2)C1
InChIKey: NYSLMHQFHWJZAJ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.54, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N[C@@H]2CCN(C3CCCC3)C2)cc1
InChIKey: KEKBUHHPINWJRM-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 388.52, ALogP 4.08, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): CCN(C(=O)c1ccc(-n2c(C)nc3ccccc32)cc1)[C@@H]1CCN(C2CCCC2)C1
InChIKey: JCHCBYNIHUTWIB-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.57, ALogP 4.81, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1
InChIKey: HCMZXLHYLYQXTP-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 390.53, ALogP 3.95, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)[C@@H]2CCN(C3CCC3)C2)cc1
InChIKey: AIYLLDBNJZOQLD-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 402.54, ALogP 4.09, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCC3)C2)cc1
InChIKey: OUTIXUKJRJQWBS-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.57, ALogP 4.48, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): CC(C)N1CC[C@@H](N(C)C(=O)c2ccc(Cn3cnc4ccccc43)cc2)C1
InChIKey: NHXHNDYJIBDZJX-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.5, ALogP 3.64, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc(Cn2cnc3ccccc32)cc1)[C@@H]1CCN(C2CCC2)C1
InChIKey: VTAFQCYXZBXCEE-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 388.52, ALogP 3.78, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CN(C(=O)c1ccc(Cn2cnc3ccccc32)cc1)[C@@H]1CCN(C2CCCC2)C1
InChIKey: SFTGLKQVBHRCCN-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.54, ALogP 4.17, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): CC(C)N1CC[C@@H](N(C)C(=O)c2ccc(-n3cccn3)cc2)C1
InChIKey: DLLDFEGVGAAWNL-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.42, ALogP 2.43, HBA 4, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CCN(C2CCC2)C1
InChIKey: GMZPKGMWIYKNFL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 324.43, ALogP 2.57, HBA 4, HBD 0, PSA 41.37, QED 0.87
Compound (SMILES): CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CCN(C2CCCC2)C1
InChIKey: MKCPKLRBORNGKZ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 338.46, ALogP 2.96, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CC(C)N1CC[C@@H](N(C)C(=O)c2ccc(Cn3cccn3)cc2)C1
InChIKey: RUNQEQMRPYBUDW-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 326.44, ALogP 2.49, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CN(C(=O)c1ccc(Cn2cccn2)cc1)[C@@H]1CCN(C2CCC2)C1
InChIKey: USATUTGTIKDNIU-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 338.46, ALogP 2.63, HBA 4, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): CN(C(=O)c1ccc(Cn2cccn2)cc1)[C@@H]1CCN(C2CCCC2)C1
InChIKey: MTGNCHHZOJAEKO-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.48, ALogP 3.02, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N2CC[C@H](N3CCCC3)C2)cc1
InChIKey: LHSIBDSSWQRITO-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 374.49, ALogP 3.64, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): CCCN1CC[C@@H](N(C)C(=O)c2ccc(-n3c(C)nc4ccccc43)cc2)C1
InChIKey: FRDFPROGPNSCFA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.5, ALogP 3.89, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCNC2)cc1
InChIKey: TURZTJPQDFCHMU-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.77, HBA 4, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C)C2)cc1
InChIKey: AWDJVAMSSJIVCL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.45, ALogP 3.11, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): CCN1CC[C@@H](N(C)C(=O)c2ccc(-n3c(C)nc4ccccc43)cc2)C1
InChIKey: UAIOIQTUQDKACX-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.48, ALogP 3.5, HBA 4, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1
InChIKey: WWWTVBVPLAQHEV-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 376.5, ALogP 3.89, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@H]2CCN(C(C)C)C2)cc1
InChIKey: WWWTVBVPLAQHEV-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.5, ALogP 3.89, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCC3)C2)cc1
InChIKey: DNXMXCCCVCPJES-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 388.52, ALogP 4.03, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@H]2CCN(C3CCC3)C2)cc1
InChIKey: DNXMXCCCVCPJES-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.52, ALogP 4.03, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCC3)C2)cc1
InChIKey: VTYNAGSOHIRPRR-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 402.54, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@H]2CCN(C3CCCC3)C2)cc1
InChIKey: VTYNAGSOHIRPRR-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 402.54, ALogP 4.42, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C3CCCCC3)C2)cc1
InChIKey: CBXDCFAKWOJLIL-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 416.57, ALogP 4.81, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@H]2CCN(C3CCCCC3)C2)cc1
InChIKey: CBXDCFAKWOJLIL-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.57, ALogP 4.81, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIKey: SOUWDYWQNTVVMP-RIRJJDMNSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.74, ALogP 1.55, HBA 8, HBD 6, PSA 133.83, QED 0.15
Compound (SMILES): Cl.Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)nc2ccccc12
InChIKey: ZWGWSFHAZWNQQE-VPLSKCCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: CRSQFPFAGXKMCD-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.75, ALogP 5.72, HBA 7, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): CCOC(=O)/C(=C/c1cn(CCN2CCOCC2)c2ccccc12)C(=O)c1ccccc1
InChIKey: FXEPICCVMASENR-PTGBLXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 3.8, HBA 6, HBD 0, PSA 60.77, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O
InChIKey: VJXBYUITQBTTQM-DSRNDQRRSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 547.77, ALogP 1.65, HBA 9, HBD 4, PSA 133.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O
InChIKey: QPHJHMOKVYIJGF-DSRNDQRRSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.78, ALogP 1.11, HBA 9, HBD 6, PSA 133.83, QED 0.14
Compound (SMILES): CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2
InChIKey: MUNWAZFRKGVMPQ-RIRJJDMNSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 529.73, ALogP 2.08, HBA 8, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2(C#N)CCN(Cc3ccccc3OC)CC2)c1
InChIKey: VXBLPAOUCPXTFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 423.51, ALogP 3.25, HBA 6, HBD 1, PSA 83.82, QED 0.7
Compound (SMILES): COc1cccc(CN2CCC(C#N)(CNC(=O)c3cc(OC)cc(OC)c3)CC2)c1
InChIKey: RDARPBAZEBQWOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.51, ALogP 3.25, HBA 6, HBD 1, PSA 83.82, QED 0.7
Compound (SMILES): COc1ccc(CN2CCC(C#N)(CNC(=O)c3cc(OC)cc(OC)c3)CC2)cc1
InChIKey: LGPXNTSZKBGBRX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 423.51, ALogP 3.25, HBA 6, HBD 1, PSA 83.82, QED 0.7
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2(C#N)CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIKey: LDDQUVJXPQSZFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 461.48, ALogP 4.26, HBA 5, HBD 1, PSA 74.59, QED 0.67
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2(C#N)CCN(CC3=Cc4ccccc4OC3(C)C)CC2)c1
InChIKey: JSQNIXUZTPANCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 475.59, ALogP 4.29, HBA 6, HBD 1, PSA 83.82, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2(C#N)CCN(CCc3ccccc3)CC2)c1
InChIKey: ZRTYJOBPFUVBLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 407.51, ALogP 3.28, HBA 5, HBD 1, PSA 74.59, QED 0.73
Compound (SMILES): CSc1nc(N)nc(SCc2ccc(Cl)cc2)n1
InChIKey: HTIZIZPBDXREDJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.82, ALogP 3.12, HBA 6, HBD 1, PSA 64.69, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C)nc(N)n2)cc1
InChIKey: XUOYIZBDMDPDEJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 263.32, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc3c4c(cccc24)COC3)nc(N)n1
InChIKey: RUGFWNOTXBMCJB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.33, ALogP 3.22, HBA 4, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): CSc1nc(N)nc(-c2ccccc2C)n1
InChIKey: FQJFNAVQVZPULA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 232.31, ALogP 2.15, HBA 5, HBD 1, PSA 64.69, QED 0.8
Compound (SMILES): CSc1nc(N)nc(-c2ccccc2Cl)n1
InChIKey: JVOIPLKVZOLUDL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 252.73, ALogP 2.5, HBA 5, HBD 1, PSA 64.69, QED 0.83
Compound (SMILES): CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
InChIKey: FPTCGMGLTQPTGE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.83, ALogP 3.68, HBA 6, HBD 1, PSA 73.92, QED 0.71
Compound (SMILES): N[C@@H](CCCCC=O)C(=O)O
InChIKey: GSDLHWPNIOWYHJ-LURJTMIESA-N
Target: Arginase-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07824
Assay: Binding affinity to rat Arg I
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 159.18, ALogP 0.16, HBA 3, HBD 2, PSA 80.39, QED 0.43
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: PBYPEHHPPYTSQD-MOPGFXCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.48, ALogP 3.8, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: PORBLGJUJCANDZ-MOPGFXCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 350.46, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: NZVLYMJHQXCHFY-RPWUZVMVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.61, ALogP 4.72, HBA 3, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: RTJMNSAZVWRLKF-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.49, ALogP 3.89, HBA 3, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChIKey: WBSRKIBZUNHAJK-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.51, ALogP 3.9, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1
InChIKey: YNFDIGJKJPNFFD-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of FAS in mouse N42 cells assessed as [14C]-acetate incorporation after 4 hrs by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 391.47, ALogP 4.15, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3cn4ccccc4n3)cc2)C1
InChIKey: UJGNDBJGAGNOIV-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.49, ALogP 3.66, HBA 4, HBD 1, PSA 66.71, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: STBXNCZYNRFWFR-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.46, ALogP 3.5, HBA 3, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: UQPXZORKDJUTMK-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.51, ALogP 4.13, HBA 3, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: WAIONEOSGQUHAH-SJORKVTESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.5, ALogP 3.68, HBA 3, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4[nH]3)cc2)C1
InChIKey: ZUMWOSBNAKTRNJ-YADHBBJMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.64, ALogP 4.6, HBA 4, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChIKey: OEAMUBIYDWCZGZ-MSOLQXFVSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.53, ALogP 3.69, HBA 4, HBD 2, PSA 79.26, QED 0.66
Compound (SMILES): CN(C)CCCCCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChIKey: CGYQYUCLJUDKAW-PKTZIBPZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.66, ALogP 4.61, HBA 5, HBD 1, PSA 70.47, QED 0.42