lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=[N+]1CCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IJOCJMSJLQXEJK-PEWBXTNBSA-O
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1774.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/C1CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FLWVWSUJMUDMJX-SVENNQHVSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1759.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HHNQREJGRIFPCX-XNHKUAGSSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1735.05
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OPROWUGIMNMQPK-OMTQQZEYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1633.94
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2C=CC(n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1
InChIKey: GBIUWOVCRMWWFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 K103N/Y181C mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIKey: PQZKFSBOCBYNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 K103N/Y181C mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.31, ALogP 4.09, HBA 6, HBD 0, PSA 70.3, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)OC1C=CC(n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1
InChIKey: IQINZRGAIPRWBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.43, ALogP 2.99, HBA 6, HBD 0, PSA 70.3, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)OC1C=CC(n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1
InChIKey: YLRHZQFTXYIYSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.46, ALogP 3.38, HBA 6, HBD 0, PSA 70.3, QED 0.41
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2C=CC(n3ccc(=O)n(C(=O)c4cc(C)cc(C)c4)c3=O)C2)c1
InChIKey: HSEJXRRNAKGPEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP 3.66, HBA 7, HBD 0, PSA 87.37, QED 0.44
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(C(=O)c3cc(Cl)cc(Cl)c3)c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIKey: XCOMBOLFVRVKEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.19, ALogP 5.04, HBA 7, HBD 0, PSA 87.37, QED 0.34
Compound (SMILES): O=C(Oc1ccccc1Cn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: HRLXTRNTUNCBRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 1.8, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): O=C(Oc1cccc(Cn2ccc(=O)[nH]c2=O)c1)c1ccccc1
InChIKey: AMBDIDMAQIYWAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 1.8, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): O=C(Oc1ccc(Cn2ccc(=O)[nH]c2=O)cc1)c1ccccc1
InChIKey: USHIETKRSOGHOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 1.8, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): O=C(Oc1ccccc1Cn1ccc(=O)n(Cc2ccccc2)c1=O)c1ccccc1
InChIKey: WKLUZCKBCWDRLX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.45, ALogP 3.33, HBA 6, HBD 0, PSA 70.3, QED 0.36
Compound (SMILES): O=C(Oc1cccc(Cn2ccc(=O)n(Cc3ccccc3)c2=O)c1)c1ccccc1
InChIKey: BYQVLYMLZAIRQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 412.45, ALogP 3.33, HBA 6, HBD 0, PSA 70.3, QED 0.36
Compound (SMILES): O=C(Oc1ccc(Cn2ccc(=O)n(Cc3ccccc3)c2=O)cc1)c1ccccc1
InChIKey: HWBMAAJWFDUTCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.45, ALogP 3.33, HBA 6, HBD 0, PSA 70.3, QED 0.36
Compound (SMILES): O=C(Oc1cccc(Cn2ccc(=O)[nH]c2=O)c1)c1cc(Cl)cc(Cl)c1
InChIKey: LPEVATDHFSVNNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 Reverse transcriptase p51/p66 after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 391.21, ALogP 3.11, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CN(C)CCC1OCCc2c1cnn2-c1ccccc1
InChIKey: PYZXGBZGLUSWBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 271.36, ALogP 2.44, HBA 4, HBD 0, PSA 30.29, QED 0.86
Compound (SMILES): c1ccc(N2CCN(CCC3OCCc4c3cnn4-c3ccccc3)CC2)cc1
InChIKey: VSKVHXRZGHIJJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.52, ALogP 3.7, HBA 5, HBD 0, PSA 33.53, QED 0.67
Compound (SMILES): c1ccc(CN2CCC3(CCCc4sccc43)CC2)cc1
InChIKey: DQCDUYCWYJRJCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 297.47, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): c1ccc(CCN2CCC3(CCCc4sccc43)CC2)cc1
InChIKey: UWMVBBPUZGXBKC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 311.49, ALogP 4.66, HBA 2, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): c1ccc(CCCN2CCC3(CCCc4sccc43)CC2)cc1
InChIKey: GGGJNRSDLKMSBI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 325.52, ALogP 5.05, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1cc2c(s1)CCCC21CCN(CC2CCCCC2)CC1
InChIKey: YQUVZGKUUQEDRK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 303.52, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCN1CCC2(CCCc3sccc32)CC1
InChIKey: SNEWNKNEIHDASS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 263.45, ALogP 4.22, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(CN2CCC3(CCCc4sccc43)C2)cc1
InChIKey: OWPVMAGMWADQFI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 283.44, ALogP 4.23, HBA 2, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC1(C)C(=O)N(c2cccc(S(C)(=O)=O)c2)C1c1ccc(F)cc1
InChIKey: WRHAESNXNFDHQH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.41, ALogP 3.34, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): CC1(C)C(=O)N(c2cccc(S(C)(=O)=O)c2)C1c1cccc2nccnc12
InChIKey: VZRJDABCMLFURD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11 beta HSD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.15, HBA 5, HBD 0, PSA 80.23, QED 0.65
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1
InChIKey: DCNOQGYKKZAOHZ-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.31, ALogP 4.08, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1
InChIKey: DCNOQGYKKZAOHZ-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.31, ALogP 4.08, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)cc2)C1c1cccc2nccnc12
InChIKey: FZLIIBTXCGCYEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11 beta HSD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.36, ALogP 3.88, HBA 3, HBD 0, PSA 46.09, QED 0.67
Compound (SMILES): COc1ccccc1C1N(c2ccccc2F)C(=O)C1(C)C
InChIKey: GGWZVMHMSJUKIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.35, ALogP 3.95, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2cccc(F)c2)C(=O)C1(C)C
InChIKey: JFMVLNZJPFDFKN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.35, ALogP 3.95, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2ccc(F)cc2)C(=O)C1(C)C
InChIKey: LTFLBPDWUYRNBX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.35, ALogP 3.95, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2ccccc2C)C(=O)C1(C)C
InChIKey: QRJIOAMXHCKEEA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.38, ALogP 4.12, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2cccc(C)c2)C(=O)C1(C)C
InChIKey: WPDWNDHMTMOTGZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.38, ALogP 4.12, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2ccc(C)cc2)C(=O)C1(C)C
InChIKey: RIPOVNFLRUPJOF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 295.38, ALogP 4.12, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2ccccc2S(C)(=O)=O)C(=O)C1(C)C
InChIKey: JERXWVLFQNTDNF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.45, ALogP 3.21, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COc1ccccc1C1N(c2cccc(S(C)(=O)=O)c2)C(=O)C1(C)C
InChIKey: JTEHJTAGXBHCOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11 beta HSD1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.45, ALogP 3.21, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COc1ccccc1C1N(c2ccc(S(C)(=O)=O)cc2)C(=O)C1(C)C
InChIKey: RSGFMNPGFQZWQQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.45, ALogP 3.21, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COc1ccccc1C1N(c2cccc(SC)c2)C(=O)C1(C)C
InChIKey: HYILHHNEKQKDSE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.45, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccccc1C1N(c2cccc([S+](C)[O-])c2)C(=O)C1(C)C
InChIKey: ZTBZNYXBYUHKDP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.45, ALogP 3.55, HBA 3, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2ccccc2)cc1
InChIKey: CSZHSDQORHZWBJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.36, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2ccccn2)cc1
InChIKey: TUGFYSZEZJSWSD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 282.34, ALogP 3.2, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2cccc(OC)c2)cc1
InChIKey: XVNYBJPOBLZYQE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.38, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(C2N(c3ccc(OC)cc3)C(=O)C2(C)C)cc1
InChIKey: ATFYRUSTGFGETD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.38, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2ccccc2O)cc1
InChIKey: XMTJKAJEMNFZSX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 297.35, ALogP 3.51, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2ccc(F)cc2)cc1
InChIKey: MVXUKKFQEAYYQD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 299.35, ALogP 3.95, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)[C@H]2c2ccc(Br)cc2)cc1
InChIKey: KDDBNUPOOZXQHG-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.25, ALogP 4.57, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)[C@@H]2c2ccc(Br)cc2)cc1
InChIKey: KDDBNUPOOZXQHG-INIZCTEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.25, ALogP 4.57, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2cccc3ccccc23)cc1
InChIKey: HBKGUWXLKAJJPS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.42, ALogP 4.96, HBA 2, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2cccc3nccnc23)cc1
InChIKey: ZITSKYTZPQBZEZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 333.39, ALogP 3.75, HBA 4, HBD 0, PSA 55.32, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2ccccc2OC)cc1
InChIKey: AIBOYEAMFXSWTP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11 beta HSD2 assessed as conversion of cortisol to cortisone measured 40 mins post-cortisol addition by fluorescent plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.38, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCC1N(c2ccc(OC)cc2)C(=O)C1(C)C
InChIKey: SXOSNNLXSHSMBZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 233.31, ALogP 2.85, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COCC1N(c2ccc(OC)cc2)C(=O)C1(C)C
InChIKey: SDMPKDJOJXMWCS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP 2.08, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCC1(C)C(=O)N(c2ccc(OC)cc2)C1c1ccccc1OC
InChIKey: IRFDHIJPPZIBPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.41, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(OC)cc2)C1c1ccccc1OC
InChIKey: CQJHLOZJBMTYJX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 4.6, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)[C@H](C3CC3)[C@H]2c2ccccc2OC)cc1
InChIKey: SNORIQLBKHLVCV-RTBURBONSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.39, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCC[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1OC
InChIKey: PNWNUTBAVRWRDZ-IEBWSBKVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)C3(CCCC3)C2c2ccccc2OC)cc1
InChIKey: UALZPMHIFYQHGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 337.42, ALogP 4.35, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCN1C(=O)C(C)(C)C1c1ccccc1OC
InChIKey: QDRDOWZHLXLAFY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 233.31, ALogP 2.62, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccccc1C1N(Cc2ccccc2)C(=O)C1(C)C
InChIKey: ZEDNPJDTVRDWDO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.38, ALogP 3.8, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2ccccc2)C(=O)C1(C)C
InChIKey: ZBYBQIVOFFDJRK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.36, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1C1N(c2ccccn2)C(=O)C1(C)C
InChIKey: AZVXDPLSBWBVKV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.34, ALogP 3.2, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCn1ccnc1
InChIKey: XBROVCNWKRBKPS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at guinea pig ileum histamine H1 receptor assessed as inhibition of histamine-induced response after 10 to 15 mins
Measurement: Kd = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 375.48, ALogP 2.93, HBA 3, HBD 2, PSA 85.3, QED 0.36
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ncc[nH]1)c1ccccc1
InChIKey: QVYRMWULYINFSR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 313.41, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ncc[nH]1)c1cccs1
InChIKey: PYEWHWCMPYDVMP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 319.43, ALogP 2.03, HBA 3, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1cn[nH]c1)c1ccccc1
InChIKey: PNIRYPLJVRYNAS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.41, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1cn[nH]c1
InChIKey: VOCOJUGNHXJRKH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig atrium histamine H2 receptor assessed as potentiation of histamine-induced response after 30 mins
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.48, ALogP 3, HBA 2, HBD 3, PSA 96.16, QED 0.32
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1
InChIKey: LYCGXPRAZPLFAM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 314.39, ALogP 1.36, HBA 3, HBD 3, PSA 109.05, QED 0.41
Compound (SMILES): N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1ncn[nH]1
InChIKey: LCGNLHLIZIMPIZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 376.46, ALogP 2.39, HBA 3, HBD 3, PSA 109.05, QED 0.32
Compound (SMILES): Cc1nc(CCCCN/C(=N\C#N)NCCSc2ccccc2)c[nH]1
InChIKey: ZIHJEHFTDUKNGR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting
Measurement: EC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 356.5, ALogP 2.85, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): CN/C(=N/C#N)NCCCc1c[nH]c(C)n1
InChIKey: XFKVGPGQUBQBGA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 220.28, ALogP 0.3, HBA 3, HBD 3, PSA 88.89, QED 0.29
Compound (SMILES): Cc1nc(CCCN/C(=N\C#N)NCCSc2ccccc2)c[nH]1
InChIKey: GXMHMYPDQCEMKW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 342.47, ALogP 2.46, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CN/C(=N/C#N)NCCCCc1nc[nH]c1C
InChIKey: KJWJXDFLNPYZBC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 234.31, ALogP 0.69, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): Cc1[nH]cnc1CCCCN/C(=N\C#N)NCCSc1ccccc1
InChIKey: XNTDAAJNOPKYFY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.5, ALogP 2.85, HBA 4, HBD 3, PSA 88.89, QED 0.21
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ccccn1)c1ccccc1
InChIKey: MJOSRXMZZADWFY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.43, ALogP 2.64, HBA 2, HBD 2, PSA 80.37, QED 0.47
Compound (SMILES): CNC(Cc1ccc2c(c1)OCO2)c1ccccc1.Cl
InChIKey: GHCSJWZPVDAJSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]WAY100635 from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCCC(C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: IXNCUPMYNMLVHD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.62, ALogP 4.48, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): CCC[C@@H](C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: IXNCUPMYNMLVHD-HXUWFJFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.62, ALogP 4.48, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): CCCC(C)CN1CCC(c2cccc(C(N)=O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: ODXRTQAPLPYVIW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.64, ALogP 3.88, HBA 5, HBD 1, PSA 92.42, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC(C)C)C(F)=C(C(=O)O)C[C@@H]1N
InChIKey: NTQLGHJTKBTBRC-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 274.29, ALogP 0.32, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)[C@H](C)C(C(=O)O)=C[C@H]1OC(C)C
InChIKey: PRWZQXGVWPCJHV-HNXYORABSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.33, ALogP 0.27, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): CCCC[C@@H](NC(C)=O)[C@@H]1CC(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: FOEDJODWGAJPQM-YATPEIPISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.39, ALogP 0.64, HBA 3, HBD 5, PSA 128.3, QED 0.35
Compound (SMILES): CCCC[C@@H](NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1NC(=N)N
InChIKey: FOEDJODWGAJPQM-FGHRXAJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 298.39, ALogP 0.64, HBA 3, HBD 5, PSA 128.3, QED 0.35
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@](O)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: JHAPJHXPWDDJPW-NEULZYRMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.47, ALogP -0.78, HBA 5, HBD 6, PSA 168.84, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIKey: WTQXZYVWLNPNEX-SFGIUNPJSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.78, ALogP 6.63, HBA 4, HBD 4, PSA 80.92, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])C(O)(CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H]
InChIKey: RAYDHJNMFBHXHA-GTNKKRNESA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 594.68, ALogP 6.77, HBA 4, HBD 4, PSA 80.92, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H]
InChIKey: RAYDHJNMFBHXHA-CWXQMXBBSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish gal4-VDR LBD expressed in human MCF7 cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 594.68, ALogP 6.77, HBA 4, HBD 4, PSA 80.92, QED 0.19
Compound (SMILES): CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCCC(N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C
InChIKey: ONJZYZYZIKTIEG-VGVJFUGUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1090.41
Compound (SMILES): CNC(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1
InChIKey: LZTVMIZXNYQDQW-RVKXGXHSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 793.96, ALogP 2.08, HBA 11, HBD 7, PSA 223.7, QED 0.11
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)C)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: URLCBLPPBPHLOL-LFIICKCGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 807.99, ALogP 2.42, HBA 11, HBD 6, PSA 214.91, QED 0.12
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)NC(C)C)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: ZNUCVLHRNOERLY-AXHVPJCPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 822.01, ALogP 2.85, HBA 11, HBD 7, PSA 223.7, QED 0.1
Compound (SMILES): C=CCNC(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1
InChIKey: LHKKDGRNGSVXEA-AXHVPJCPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 820, ALogP 2.63, HBA 11, HBD 7, PSA 223.7, QED 0.07
Compound (SMILES): CCN(CC)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1
InChIKey: IZWXKEAKTQOBRU-UXFGRFKISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 836.04, ALogP 3.2, HBA 11, HBD 6, PSA 214.91, QED 0.11
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(CC(C)C)CC(C)C)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: WBTPLXGWQZDQSM-MINMPSPJSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 892.15, ALogP 4.47, HBA 11, HBD 6, PSA 214.91, QED 0.09
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)NC2CCCCC2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: WHFNYLCZLIWVNO-SFYKYUGUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 862.08, ALogP 3.78, HBA 11, HBD 7, PSA 223.7, QED 0.1
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)C2CCCCC2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: UFTCHRCSCRDEMJ-MHPLZACCSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 876.1, ALogP 4.12, HBA 11, HBD 6, PSA 214.91, QED 0.11
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccc(-c3ccccc3)cc2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: LXUZGOYEQUFOJW-XAXRPKAFSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 932.13, ALogP 5.64, HBA 11, HBD 7, PSA 223.7, QED 0.07
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: QFJHDGJIAMOXGL-SADWASRSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 857.02, ALogP 3.36, HBA 12, HBD 7, PSA 236.59, QED 0.1