lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(C(C)C)cc3)ccc2n1
InChIKey: HOQLRJLKHSSAKF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 334.42, ALogP 4.89, HBA 3, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)ccc2n1
InChIKey: MGXKAGFNCFDKPU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 5, HBA 4, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)NCc3ccccc3Cl)ccc2n1
InChIKey: GXMZJYQHWZXWNU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.81, ALogP 4.1, HBA 3, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccccc1CNC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: LSFJPPDHCVZFRX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.4, ALogP 3.46, HBA 4, HBD 3, PSA 89.27, QED 0.68
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4ccc(N(C)C)cc4)c3)ccc2n1
InChIKey: PLJVCYPAXNKNKW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 5.11, HBA 4, HBD 2, PSA 71.25, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: SDKWHDPKUPAWRY-BJMVGYQFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.79, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)COc3ccc(OCc4ccccc4)cc3)ccc2n1
InChIKey: GFIWCUVRRWFESB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.72, HBA 5, HBD 2, PSA 86.47, QED 0.46
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Cc3ccccc3)ccc2n1
InChIKey: AOXONKNLKIEEBA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 3.31, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)Cc3ccc4c(c3)OCO4)ccc2n1
InChIKey: FIUYSURTKKYEDA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.04, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: KVOKJFRUAUXLHL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 100 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cnc5ccccc5c4)cc3)ccc2n1
InChIKey: ANFMYRKZJHLOSU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cncc5ccccc45)cc3)ccc2n1
InChIKey: PGHNOSVSTPOXIT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccc5ncccc45)cc3)ccc2n1
InChIKey: SPESLXVICSJNCE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccc5cccnc45)cc3)ccc2n1
InChIKey: RCNCHPFUXGOZGH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4ccc5ncccc5c4)c3)ccc2n1
InChIKey: JLKMHPQPJGBCMF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cnc5ccccc5c4)c3)ccc2n1
InChIKey: NYJRNGVGQKPVRE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cncc5ccccc45)c3)ccc2n1
InChIKey: VXBMJGKJUKMXBQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5ncccc45)c3)ccc2n1
InChIKey: OZSUUDMPEBQBRO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(-c4cccc5cccnc45)c3)ccc2n1
InChIKey: NXRPTEFIGACZTL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: RZROLGMBGCSWEZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COc1cccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1
InChIKey: KOFGJWPCYUALFK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.71, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1
InChIKey: CCYDYOCFYSKEGA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.71, HBA 5, HBD 2, PSA 86.47, QED 0.7
Compound (SMILES): COc1cccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1OC
InChIKey: TUKSWFLHFRJGMM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 3.71, HBA 5, HBD 2, PSA 86.47, QED 0.7
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3OC(=O)c3ccccc3)ccc2n1
InChIKey: BNHFCBNFRCYXGE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 4.92, HBA 5, HBD 2, PSA 94.31, QED 0.34
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3Cl)ccc2n1
InChIKey: VFOVZOHRPOQLCC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.83, ALogP 4.35, HBA 3, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C)ccc2n1
InChIKey: SEOQHQDMNOFMLJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 4.01, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C(F)(F)F)ccc2n1
InChIKey: HOFPMWLVJOCYDY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 4.72, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)CCc3ccc(F)cc3)ccc2n1
InChIKey: XGOORLCDBSBZGZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 3.84, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RIQJMJBCFFXAJI-JXMROGBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.79, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): COc1ccc(Br)cc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: FNYDWXXYOKJFBK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.3, ALogP 4.47, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: RCUFBQVYNBKVJY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.85, ALogP 4.36, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1cc(Cl)ccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: LRRFGDGRJAEVSV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.85, ALogP 4.36, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): COc1cc(Br)ccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: AFYIKLPMOLPVKR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.3, ALogP 4.47, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): CCOc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: DAUOFACYVCSTFD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 4.1, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): CCCOc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
InChIKey: NNABYHMOVRMMJL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 4.49, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): O=c1oc2c(O)c(O)ccc2c2c1CCC2
InChIKey: DFXAPFLDYOBSDI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor by fluorescence assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 218.21, ALogP 1.69, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)c(O)c1
InChIKey: NSIHMTUHUCNWSO-VIZOYTHASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.26, ALogP 1.48, HBA 7, HBD 4, PSA 145.29, QED 0.29
Compound (SMILES): Cc1cc(=S)c(O)c(C(=S)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: NBPZQJVTDZGEFC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.5, ALogP 5.16, HBA 4, HBD 2, PSA 45.4, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: FQRZOEBSTPAQBJ-HZPDHXFCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2n1
InChIKey: GTACRKCNWXMANA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 5.17, HBA 4, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(C(=O)c4ccccc4)c3)ccc2n1
InChIKey: UWRXZDGYOHTHAE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.61, HBA 4, HBD 2, PSA 85.08, QED 0.51
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccnc3)ccc2n1
InChIKey: ICGDNMDQIYYXNT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 2.77, HBA 4, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccco3)ccc2n1
InChIKey: PBOHPAFRZVKLCQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 267.29, ALogP 2.97, HBA 4, HBD 2, PSA 81.15, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cccc(N(C)C)c3)ccc2n1
InChIKey: JPJOBAFONMJCQM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.4, ALogP 3.44, HBA 4, HBD 2, PSA 71.25, QED 0.78
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(N4CCOCC4)cc3)ccc2n1
InChIKey: SWDOCRRVPCGTPK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 362.43, ALogP 3.21, HBA 5, HBD 2, PSA 80.48, QED 0.75
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cc4ccccc4cn3)ccc2n1
InChIKey: IXLCFCNNNMLJGB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 3.93, HBA 4, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc4ccccc4n3)ccc2n1
InChIKey: JGZQIJCTAZEDIP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 3.93, HBA 4, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3cc4ccccc4o3)ccc2n1
InChIKey: LESDLVOWEBFVRJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 4.12, HBA 4, HBD 2, PSA 81.15, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc4nc(C)cc(N)c4c3)cc2c1
InChIKey: LFUWVWQSTXWMLN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 3.87, HBA 4, HBD 3, PSA 93.03, QED 0.52
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2n1
InChIKey: DVRYCISNGRIQDW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 5.04, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4cccnc4)cc3)ccc2n1
InChIKey: NJNVKCVHTIPQFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 after 60 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 4.44, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccc5ncccc5c4)cc3)ccc2n1
InChIKey: MTGACTLWRZXJNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor using 100 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot analysis
Measurement: IC50 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.47, ALogP 5.59, HBA 4, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCC(c4ccccc4)CC3)c2c1
InChIKey: VPVQIWNLYOXDFQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.45, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCC(O)(c4ccccc4)CC3)c2c1
InChIKey: UZFCEZBDIBYWIT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 364.45, ALogP 3.34, HBA 4, HBD 2, PSA 65.56, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: CGLMWJYSAQXLOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.89, ALogP 4, HBA 4, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCC(O)(c4ccc(Br)cc4)CC3)c2c1
InChIKey: ZHYFBXZORHAYJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.34, ALogP 4.11, HBA 4, HBD 2, PSA 65.56, QED 0.58
Compound (SMILES): O=C(CN1CCC(c2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: IPJJRWJVSUUDOO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.42, ALogP 3.94, HBA 3, HBD 2, PSA 56.33, QED 0.71
Compound (SMILES): O=C(CN1CCC(O)(c2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: INEIQXCEYQJKLK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 350.42, ALogP 3.04, HBA 4, HBD 3, PSA 76.56, QED 0.63
Compound (SMILES): O=C(CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: SOXYBERQBHRFJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 384.86, ALogP 3.69, HBA 4, HBD 3, PSA 76.56, QED 0.6
Compound (SMILES): O=C(CN1CCC(O)(c2ccc(Br)cc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: QKZZCKDICUEYBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 429.31, ALogP 3.8, HBA 4, HBD 3, PSA 76.56, QED 0.55
Compound (SMILES): CC(C)(O)c1cc(-c2nc(NCCc3ccc(F)cc3)nc(OCF)n2)ccc1Cl
InChIKey: SKEDRVPSLUBJPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO CRE-luc cells
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 434.87, ALogP 4.52, HBA 6, HBD 2, PSA 80.16, QED 0.54
Compound (SMILES): [2H]C([2H])([18F])Oc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: SKEDRVPSLUBJPX-UILGOGONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of CB2 receptor (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.87, ALogP 4.52, HBA 6, HBD 2, PSA 80.16, QED 0.54
Compound (SMILES): COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIKey: UFCHSFMYFXETIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.88, ALogP 4.22, HBA 6, HBD 2, PSA 80.16, QED 0.6
Compound (SMILES): CC(C)=CCCC1=CCc2ccc(O)c(O)c2C1
InChIKey: DDJWMDWLSCIKAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 244.33, ALogP 3.87, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): CC(C)=CCC1C(C)=CCc2c1ccc(O)c2O
InChIKey: MGBDDINEFNATKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 244.33, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): CC(C)=CCC1C(C)=CCc2c(O)ccc(O)c21
InChIKey: DNRTVBBBBIIOHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 244.33, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cncnc2)nn1CC(=O)O
InChIKey: VTTSXYVXOZPCHO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.5, ALogP 3.16, HBA 7, HBD 1, PSA 115.04, QED 0.46
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccncc2)nn1CC(=O)O
InChIKey: BHGWXVLZDFTYFZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.52, ALogP 3.76, HBA 6, HBD 1, PSA 102.15, QED 0.46
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cc(Cl)ccc2Cl)nn1CC(=O)O
InChIKey: NMOZVBLBHNNNRO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.42, ALogP 5.67, HBA 5, HBD 1, PSA 89.26, QED 0.34
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(C(=O)N2CCOCC2)nn1CC(=O)O
InChIKey: FNMHGIUQOUOZMZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.55, ALogP 2.17, HBA 7, HBD 1, PSA 118.8, QED 0.55
Compound (SMILES): Cc1c(Cc2ccc(C(=O)O)cc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: OBQCMFMNHRELCA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.54, ALogP 4.06, HBA 6, HBD 2, PSA 126.56, QED 0.38
Compound (SMILES): COC(=O)c1ccc(Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c(S(=O)(=O)c2ccccc2)c1
InChIKey: YCOQQUJZELKQAK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.56, ALogP 4.15, HBA 7, HBD 1, PSA 115.56, QED 0.36
Compound (SMILES): Cc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: LVQCMZUPXCVDSI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.52, ALogP 3.76, HBA 6, HBD 1, PSA 102.15, QED 0.46
Compound (SMILES): Cc1c(Cc2cc(F)ccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: GZGPSHQRCLNLGN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2)c(Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c1
InChIKey: OIRLSCVFESAARL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.55, ALogP 4.38, HBA 6, HBD 1, PSA 98.49, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1ccccc1Cc1c(-c2ccccc2)nn(CC(=O)O)c1C
InChIKey: RVFRAXPOCDTXAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.56, ALogP 4.68, HBA 5, HBD 1, PSA 89.26, QED 0.43
Compound (SMILES): Cc1cccc(C)c1S(=O)(=O)c1ccccc1Cc1c(-c2ccccc2)nn(CC(=O)O)c1C
InChIKey: CLNKLFYIWOKQSC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.58, ALogP 4.98, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(F)c2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: SZSZIJVZNHFVEL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.43
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(Cl)c2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: SATBPBMDXDNKDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.97, ALogP 5.02, HBA 5, HBD 1, PSA 89.26, QED 0.4
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(C(F)(F)F)c2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: GBJMVCAGYANBET-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.53, ALogP 5.39, HBA 5, HBD 1, PSA 89.26, QED 0.36
Compound (SMILES): COc1cccc(Sc2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c1
InChIKey: QDXPHZXHBVAAAY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.56, ALogP 5.69, HBA 5, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c1
InChIKey: ZDDBHNITWHBXGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.55, ALogP 4.38, HBA 6, HBD 1, PSA 98.49, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: GEJPKPYICIQKMI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.61, ALogP 4.07, HBA 6, HBD 1, PSA 109.57, QED 0.38
Compound (SMILES): Cc1ccc(Sc2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)cc1C
InChIKey: SPGZRHPVOYIKSX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.58, ALogP 6.3, HBA 4, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): Cc1ccc([S+]([O-])c2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)cc1C
InChIKey: AVRAYEVXVGEERE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.58, ALogP 5.32, HBA 4, HBD 1, PSA 78.18, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)cc1C
InChIKey: IGJMYGHHQMTJNS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 474.58, ALogP 4.98, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: MPJHIEDOYLRDLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human RBC assessed as inhibition of PGD2-induced eosinophil shape change
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(Cl)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: PXOBOOMJUAJZDS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.97, ALogP 5.02, HBA 5, HBD 1, PSA 89.26, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccccc2Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)cc1
InChIKey: SHEXQRJHEIFJSG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.55, ALogP 4.38, HBA 6, HBD 1, PSA 98.49, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: ZAWWHHOUGJTYGW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 530.52, ALogP 5.27, HBA 6, HBD 1, PSA 98.49, QED 0.33
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(N(C)C)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: LLZDICWSMNQZBR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.6, ALogP 4.43, HBA 6, HBD 1, PSA 92.5, QED 0.39
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: KGEXXJBUDWBOBY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 524.62, ALogP 3.77, HBA 7, HBD 1, PSA 123.4, QED 0.37
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)Cc2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: UFHQRENGYMUOEQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 460.56, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.42
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2cccc3cccnc23)c(-c2ccccc2)nn1CC(=O)O
InChIKey: UPDWOZVPPYHGGR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 497.58, ALogP 4.91, HBA 6, HBD 1, PSA 102.15, QED 0.34
Compound (SMILES): Cc1nn(CC(=O)O)c(C)c1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: KBQKUPWLLXIRSO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.46, ALogP 3.01, HBA 5, HBD 1, PSA 89.26, QED 0.71
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cccc(C(F)(F)F)c2)nn1CC(=O)O
InChIKey: YHLPFCXVIMKKRH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.53, ALogP 5.39, HBA 5, HBD 1, PSA 89.26, QED 0.36
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2F)c(-c2ccccc2)nn1CC(=O)O
InChIKey: KDWMAXDAKSIZRM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.52, ALogP 4.51, HBA 5, HBD 1, PSA 89.26, QED 0.43
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: LPMZADVMBUAACE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 514.53, ALogP 5.39, HBA 5, HBD 1, PSA 89.26, QED 0.36
Compound (SMILES): COc1ccc(Cc2c(-c3ccccc3)nn(CC(=O)O)c2C)c(S(=O)(=O)c2ccccc2)c1
InChIKey: XFVPBHUOOZDDLC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) expressed in CHO.K1 cells assessed as inhibition of PGD2-induced [35S]-GTPgammaS binding after 2 hrs by liquid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.55, ALogP 4.38, HBA 6, HBD 1, PSA 98.49, QED 0.41
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
InChIKey: VRKJPABSKAXYBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human RBC assessed as inhibition of PGD2-induced eosinophil shape change
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.53, ALogP 4.37, HBA 5, HBD 1, PSA 89.26, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2cccnc2)c(O)c(C(C)(C)C)c1
InChIKey: UFDMHGFYUVLUQG-YDZHTSKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by ELISA
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 353.47, ALogP 4.15, HBA 4, HBD 2, PSA 74.58, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccccc2O)c(O)c(C(C)(C)C)c1
InChIKey: XTKKQXQJBUOSMA-YDZHTSKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 4.46, HBA 4, HBD 3, PSA 81.92, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccncc2)c(O)c(C(C)(C)C)c1
InChIKey: DCPYAQNIQIDDNW-YDZHTSKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by ELISA
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.47, ALogP 4.15, HBA 4, HBD 2, PSA 74.58, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=N/NC(=O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIKey: UEHOZCUBIBMWLP-OEAKJJBVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by ELISA
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.48, ALogP 4.75, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): CCCN1C[C@H](CSC)O[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: BBFFNLWYYFGZLA-YOLHSKTNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 307.46, ALogP 2.7, HBA 4, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Br.CN1CCC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: FAKPHPXKYKLVBE-LOCPCMAASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CCCN1CCC[C@@H]2Cc3c(O)cccc3C[C@H]21.O=C(O)C(F)(F)F
InChIKey: GITRAKCASHJKNC-SWYZXDRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: VNEAOJOTUTYTOU-LOCPCMAASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 219.28, ALogP 1.19, HBA 3, HBD 1, PSA 32.7, QED 0.71
Compound (SMILES): CCN1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21.Cl
InChIKey: KCKWHKILLFYIKF-QMDUSEKHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase of forskolin-induced cAMP production after 20 mins
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 233.31, ALogP 1.58, HBA 3, HBD 1, PSA 32.7, QED 0.8