lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccc(Cl)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(Cl)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: JDSSHQVZUKGBSB-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 515.46, ALogP 7.95, HBA 0, HBD 0, PSA 3.88, QED 0.17
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)CC(F)(F)C4)nc23)c(C(F)F)n1
InChIKey: FMCYOILPKLBTED-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.38, ALogP 1.83, HBA 8, HBD 2, PSA 106.37, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4C[C@H](N)C[C@@H](F)C4)nc23)c(C(F)(F)F)n1
InChIKey: BDINNDSKMNVIGU-NXEZZACHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.38, ALogP 1.61, HBA 8, HBD 2, PSA 106.37, QED 0.62
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CC[C@H](F)[C@@H](N)C4)nc23)c(C(F)(F)F)n1
InChIKey: KGUMLEANDLMCCI-QWRGUYRKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.38, ALogP 1.61, HBA 8, HBD 2, PSA 106.37, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C(C)C)cc1
InChIKey: IYGJJIDDHGARNB-XMMPIXPASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha5beta1 integrin expressed in human K-562 cells assessed as inhibition of cell adhesion to fibronectin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 3.52, HBA 4, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C2CCCCC2)cc1
InChIKey: RRHXZTGJYDPQIM-HHHXNRCGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha5beta1 integrin expressed in human K-562 cells assessed as inhibition of cell adhesion to fibronectin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 4.45, HBA 4, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): CN1CCN(Cc2cc(CNC3(c4ccccc4F)CCCC3)ccc2O)CC1
InChIKey: RMYLFPZPIDTXQK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Antagonist activity at Rev-Erb alpha (unknown origin) by RORE-luciferase reporter assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 397.54, ALogP 3.84, HBA 4, HBD 2, PSA 38.74, QED 0.78
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccccc21
InChIKey: DIPHZKJYRJFGKE-SAPNQHFASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.82, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccccc21
InChIKey: NMWLGKNUXLZOEX-OBGWFSINSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2c(C)cccc21
InChIKey: MLIKQJQPDIUPFT-SAPNQHFASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2c(OC)cccc21
InChIKey: IUJHNRICCGENQC-BMRADRMJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: HBKWECJPMDZKKL-FOWTUZBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: ADSHVJHWHAMOSQ-GHRIWEEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: GKNVKLBFNIGDSE-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: QGJUGFGBXMFGMU-XDJHFCHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 4.52, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1cccc2c1N(CC1CC1)C(=O)/C(=C/NC1CCCCC1)C2=O
InChIKey: QHHQNZXBQROCAC-LDADJPATSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): C=CCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: WDBCKOMPGCWSOU-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(CC)c21
InChIKey: LXDVZCODEOQXLW-XDJHFCHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 4.38, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(CC)c21
InChIKey: MBVNAKIUWHLGFU-CAPFRKAQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.77, HBA 3, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(OC)c21
InChIKey: CANJDFQYNMHBIU-SAPNQHFASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(OC)c21
InChIKey: IXBRTQDOLWDQGE-OBGWFSINSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.49, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(Cl)c21
InChIKey: QWISCINNGCBDFY-DTQAZKPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.89, ALogP 4.48, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cccc(C)c21
InChIKey: JOGYSOSFEIVJOW-RCCKNPSSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.77, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CCCCN1C(=O)/C(=C/NCc2ccc(F)cc2)C(=O)c2cccc(C)c21
InChIKey: BMMNLZBYVOHJAH-XMHGGMMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 4.14, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CCCCN1C(=O)/C(=C/NCc2cccnc2)C(=O)c2cccc(C)c21
InChIKey: DNXPERWSGCLODV-NBVRZTHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.39, HBA 4, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2ccc(F)cc2)C(=O)c2cccc(C)c21
InChIKey: VQWJCKOGAXZMEE-QGOAFFKASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.41, ALogP 4.46, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2ccccn2)C(=O)c2cccc(C)c21
InChIKey: KVOQOPIBAIPSJW-DTQAZKPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.72, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCC2)C(=O)c2cccc(C)c21
InChIKey: OSQAVNRIGATPCB-GHRIWEEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CC2)C(=O)c2cccc(C)c21
InChIKey: XHBBWQYWZVTUDX-RVDMUPIBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.96, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC2CC2)C(=O)c2cccc(C)c21
InChIKey: KFYHHSIJLBAXKI-FOWTUZBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC2CCC2)C(=O)c2cccc(C)c21
InChIKey: QFQPNXVDXSPVED-GHRIWEEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/NN2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: QSMQHYNHFVUQJT-SAPNQHFASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCCCN1C(=O)/C(=C/NN2CCOCC2)C(=O)c2cccc(C)c21
InChIKey: AWKQEJXJGULNMP-DTQAZKPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 2.05, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/N[C@H]2CC[C@H](O)CC2)C(=O)c2cccc(C)c21
InChIKey: VNLICUIOAXJGCC-KHDMBYRPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.1, HBA 4, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CCCCN1C(=O)/C(=C/NCCC)C(=O)c2cccc(C)c21
InChIKey: UTPXITRHVBESPH-NTCAYCPXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)C)C(=O)c2cccc(C)c21
InChIKey: PWYWPYDFYJNFHE-RVDMUPIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCN/C=C1\C(=O)c2cccc(C)c2N(CCCC)C1=O
InChIKey: NRLBHQQIXGXLJC-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 314.43, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC(C)C)C(=O)c2cccc(C)c21
InChIKey: XHNCLDGPLDJGSR-FOWTUZBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.43, ALogP 3.45, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: OMGSKEDZIRSPLE-NTCAYCPXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.43, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)CO)C(=O)c2cccc(C)c21
InChIKey: HJACMUQFFZRWAY-RVDMUPIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.43, ALogP 2.57, HBA 4, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)C(C)C)C(=O)c2cccc(C)c21
InChIKey: PEIJYMLFSUEZPL-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 328.46, ALogP 3.84, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)CCC)C(=O)c2cccc(C)c21
InChIKey: IVQYYWYPOLYJOO-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(CC)CC)C(=O)c2cccc(C)c21
InChIKey: SPLQMIYOVULXDR-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)CC)C(=O)c2cccc(C)c21
InChIKey: QERCVJRRYLJKHX-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: KYARJXIANKXRKA-SDNWHVSQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 300.4, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): Cc1cccc2c1N(CC1CC1)C(=O)/C(=C/NC(C)(C)C)C2=O
InChIKey: SPZHWEUBLPOVIR-XNTDXEJSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): C=CCCN1C(=O)/C(=C/NC(C)(C)C)C(=O)c2cccc(C)c21
InChIKey: LOORRKMTCXTETA-NTCAYCPXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.41, ALogP 3.37, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21
InChIKey: JCBNPHCUQYEXOQ-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.47, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21
InChIKey: GFWNKDMDRDJSMN-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 370.49, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CCCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21
InChIKey: YLKLPESUHUNZGK-CAPFRKAQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 4.61, HBA 4, HBD 1, PSA 58.64, QED 0.4
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C)ccc21
InChIKey: AYNPECMLCUXCNW-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 4.52, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C(C)(C)C)ccc21
InChIKey: DYLHJBFGRXOBIF-HEHNFIMWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.58, ALogP 5.51, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC(F)(F)F)ccc21
InChIKey: LFTYSYOETXGMPB-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 5.11, HBA 4, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(Cl)ccc21
InChIKey: SLCCRQIHYNNAHB-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.91, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(Br)ccc21
InChIKey: NKJCKCWJFWNFPB-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 419.36, ALogP 4.97, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(C(F)(F)F)ccc21
InChIKey: ICMGWVZTKYFRQG-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity against CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as inhibition of CP55940-induced increase in intracellular calcium level pre-treated 10 mins before CP55940 stimulation by microplate reader based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 5.23, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: QKGIBJUSTSXRKF-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 412.47, ALogP 2.41, HBA 6, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: FATBXHJRJDCSPV-ZDUSSCGKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.5, ALogP 2.8, HBA 6, HBD 3, PSA 113.18, QED 0.52
Compound (SMILES): O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: XJWXNIAKFQLBHO-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.42, ALogP 1.93, HBA 5, HBD 4, PSA 124.18, QED 0.51
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: BRNKNTNFLLNLPK-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 398.44, ALogP 2.32, HBA 5, HBD 4, PSA 124.18, QED 0.49
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZIZJUBKMLJLWKX-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.47, ALogP 2.71, HBA 5, HBD 4, PSA 124.18, QED 0.5
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: MXSZBDYXOYJVND-YFKPBYRVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.23, ALogP 2.65, HBA 4, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: NLPBUFDDDFGFJO-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.3, ALogP 2.57, HBA 6, HBD 3, PSA 113.18, QED 0.51
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: UXRKAFKRTDVSDX-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.3, ALogP 2.57, HBA 6, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: RELYTUGZZNYKPH-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.33, ALogP 2.96, HBA 6, HBD 3, PSA 113.18, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: QALHKQTVOWHLQA-YFKPBYRVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.25, ALogP 2.09, HBA 5, HBD 4, PSA 124.18, QED 0.58
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: INRFCWJEFIPMRA-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.27, ALogP 2.48, HBA 5, HBD 4, PSA 124.18, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: POTUKOMZFDWDHQ-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.3, ALogP 2.87, HBA 5, HBD 4, PSA 124.18, QED 0.56
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc(Cl)c(Cl)[nH]1)C2
InChIKey: LVIIKCXMLIYKGQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.19, ALogP 1.98, HBA 4, HBD 3, PSA 96.69, QED 0.79
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc(Br)c[nH]1)C2
InChIKey: BLVUHBPPOCCSKR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.19, ALogP 1.44, HBA 4, HBD 3, PSA 96.69, QED 0.77
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc(Br)c(Br)[nH]1)C2
InChIKey: VFRWNXQAZMHKQZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.09, ALogP 2.2, HBA 4, HBD 3, PSA 96.69, QED 0.7
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)c1cc3ccccc3[nH]1)C2
InChIKey: ICPXSXGSVMAZIW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 307.36, ALogP 1.83, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): COC(=O)CC(=O)Nc1ncc2c(n1)CCC(NC(=O)c1cc(Br)c(Br)[nH]1)C2
InChIKey: XBSOROZTBAHHSU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.16, ALogP 2.12, HBA 6, HBD 3, PSA 126.07, QED 0.41
Compound (SMILES): Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JLONQDUHUFTMRG-RXMQYKEDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.13, ALogP 2.87, HBA 4, HBD 3, PSA 83.8, QED 0.7
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: KGFYQRFZYURLEH-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.42
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QYHWCROWSKRSHP-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QEXLBJRFQBGWAC-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 534.23, ALogP 3.18, HBA 6, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QYHWCROWSKRSHP-SSDOTTSWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: QMDHVWJSHLQPDK-VIFPVBQESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.31, ALogP 2.02, HBA 6, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: CTHMWOXOLOMKJN-YFKPBYRVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.15, ALogP 2.31, HBA 5, HBD 4, PSA 124.18, QED 0.49
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JDRIHSSGXXPQER-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.18, ALogP 2.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: BGZNIXFHOSDNBY-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 520.2, ALogP 3.09, HBA 5, HBD 4, PSA 124.18, QED 0.47
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JDRIHSSGXXPQER-ZCFIWIBFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.18, ALogP 2.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c[nH]1)CC2
InChIKey: XPBDSSHJVYDJEF-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.28, ALogP 1.93, HBA 5, HBD 4, PSA 124.18, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: XTOBVHZEYFCCQZ-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.17, ALogP 3.24, HBA 4, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): O=C1CCN2C(=N1)SC1=C2CC[C@H](NC(=O)c2cc(Br)c(Br)[nH]2)C1
InChIKey: QPMJHZUYYUJQOK-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.18, ALogP 3.37, HBA 4, HBD 2, PSA 77.56, QED 0.69
Compound (SMILES): NC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: BXRPCENYROLEOF-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.19, ALogP 2.1, HBA 5, HBD 4, PSA 129.97, QED 0.46
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: ZPEYURPXRYWGHZ-LBPRGKRZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 2.41, HBA 6, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2ccccc2)c2ccccc21
InChIKey: CXGXVUHUGOMBIG-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.41, ALogP 4.88, HBA 4, HBD 0, PSA 39.82, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)n1c(-c2cn(C)c3ccccc23)nc2ccccc21
InChIKey: XLKAVECYRUPQQX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1cccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)c1
InChIKey: HIMJGMIFMSKIAO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc1
InChIKey: IIKFDGGKZOOCSR-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc1OC
InChIKey: KSELYBWVYBLOAY-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42
Compound (SMILES): COc1cc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc(OC)c1OC
InChIKey: WCBHLJKAWVLCPS-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.49, ALogP 4.91, HBA 7, HBD 0, PSA 67.51, QED 0.39
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2ccccc2Br)c2ccccc21
InChIKey: GGKGOHFRQSZIEB-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 430.31, ALogP 5.65, HBA 4, HBD 0, PSA 39.82, QED 0.36
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2C(=O)c2cccc(Br)c2)c2ccccc21
InChIKey: HMBIKANAIOEYIX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.31, ALogP 5.65, HBA 4, HBD 0, PSA 39.82, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccccc1)cn2C
InChIKey: QQZCAFVIYFMIPB-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 381.44, ALogP 4.89, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccccc1OC)cn2C
InChIKey: SVIBZJNYMZCEMQ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42
Compound (SMILES): COc1cccc(C(=O)n2c(-c3cn(C)c4ccc(OC)cc34)nc3ccccc32)c1
InChIKey: SDQOQVAHHQYCIB-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42
Compound (SMILES): COc1ccc(C(=O)n2c(-c3cn(C)c4ccc(OC)cc34)nc3ccccc32)cc1
InChIKey: GOABWOSLQWDZIH-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization extent after 20 mins by turbidimetrically
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 411.46, ALogP 4.9, HBA 6, HBD 0, PSA 58.28, QED 0.42