lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: GAGDTKJJVCLACJ-ZDUSSCGKSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.47, ALogP 3.38, HBA 5, HBD 2, PSA 86.35, QED 0.83
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
InChIKey: KUFRQPKVAWMTJO-SBNHGUPZSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): CC1(C)CC(=O)c2ccn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3)c2C1
InChIKey: GENUPDQCNCBCTQ-LBPRGKRZSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.44, ALogP 3.07, HBA 5, HBD 2, PSA 86.35, QED 0.85
Compound (SMILES): Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3F)n1)C(=O)N(C(C)C)C2=O
InChIKey: ZMXPRLZLGHHSKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.94, ALogP 4.78, HBA 6, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O
InChIKey: QJWGSVNGDURFSA-CNUNAPQTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.47, ALogP 2.54, HBA 7, HBD 4, PSA 130.39, QED 0.46
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C
InChIKey: SRABOMKMQRYXIK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 447.55, ALogP 2.88, HBA 9, HBD 3, PSA 113.62, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Inhibition of Dapk2 (unknown origin) by quantitative PCR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.49, ALogP 2.27, HBA 9, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: JCHHFNRLYJILLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.37, ALogP 5.8, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: KTDZYEPKUCRGMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 466.5, ALogP 6.33, HBA 4, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): Cc1cc(C2CC2C(OC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MAQRGNLQYZPEBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 542.55, ALogP 7.15, HBA 5, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: UCAGRMVIOZVBTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): O=C(CO)N1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: CSACMNDNRCQWNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.85, ALogP 0.72, HBA 4, HBD 1, PSA 67.33, QED 0.84
Compound (SMILES): O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1
InChIKey: KYIPVVYLFPHRLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 3.64, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CC2CC1CN2c1ccc(Cl)cc1
InChIKey: XJKIQOQEOXVDDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.81, ALogP 2.06, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: ZVSJDUNUGMVNIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.24, ALogP 2.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: CGWKFJWLQGMJGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.82, ALogP 2.22, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2CO)CC1
InChIKey: XRUDJHJTZXXMQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.82, ALogP 1.41, HBA 4, HBD 1, PSA 56.25, QED 0.88
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)nc2)CC1
InChIKey: LZILQUNTXWVUIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.79, ALogP 1.31, HBA 4, HBD 0, PSA 48.91, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: GSDQFDQHPRPTMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.24, ALogP 1.42, HBA 4, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): O=C(N1CCOCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KCONUSOZXPPQQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.82, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: DNTQFSARMMKYRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.81, ALogP 1.55, HBA 3, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): O=C(N1CCSCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OXCXCDMSPPIXFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.87, ALogP 2.63, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cnc3ccccc3c2)CC1
InChIKey: QKSWJXIYGJXJSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 1.81, HBA 4, HBD 0, PSA 48.91, QED 0.8
Compound (SMILES): C#Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: OFWSHLLNOKGGBN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.24, HBA 3, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PYFBQIWKFQUSNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.35, ALogP 2.28, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KDSIRFZJOTZBPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: ZWNJUVJNMFWDPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.25, ALogP 2.02, HBA 3, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(I)cc2)CC1
InChIKey: ITUWDETWNLXHDB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.25, ALogP 1.87, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: CHHUXYZNFXZAOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.39, ALogP 1.05, HBA 5, HBD 0, PSA 62.32, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: DBPAFWMBSKHHSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.44, ALogP 0.66, HBA 5, HBD 0, PSA 70.16, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: QBXDVYMXHRSGQQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.35, ALogP 1.17, HBA 5, HBD 0, PSA 79.16, QED 0.6
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccc2Cl)CC1
InChIKey: FRZSDKFZWFXGQJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: MERRHWANGSILHO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.35, ALogP 2.28, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: SIAVARWAJKXANO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: YUVYKZDXOQTEHV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: LQTPRRLRTAQMEJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.38, ALogP 1.27, HBA 4, HBD 0, PSA 45.25, QED 0.83
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: JUIOJWDMXYVVTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.41, HBA 3, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: DFUGSIMXDLGFTF-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 318.42, ALogP 5.35, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(N1CCCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: YOBBOVRZEZSALX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 304.39, ALogP 4.91, HBA 1, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(N1CCCC1)N1c2ccccc2C=Cc2ccccc21
InChIKey: NDGTWBCNSNJJBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 290.37, ALogP 4.52, HBA 1, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: IAXQJFHTWQFLLJ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CC(C)N(C(=O)N1c2ccccc2C=Cc2ccccc21)C(C)C
InChIKey: DZYRUGGUQGFZDF-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 320.44, ALogP 5.55, HBA 1, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VNHSUICDFSZGBI-BHALRHKNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human HEK cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 404.49, ALogP 3.91, HBA 4, HBD 2, PSA 74.69, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(C3(Cc4nnn[nH]4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: LRYNXQMWCWCCSO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.5, ALogP 4.8, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: GHBIDKBUABPVHK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.26, ALogP 4.31, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)c3c(c4c2OC(C(C)(C)O)C4)OC(C)(C)C=C3)cc1
InChIKey: ICFJHRYTUSANOL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.52, ALogP 4.47, HBA 6, HBD 2, PSA 85.22, QED 0.65
Compound (SMILES): COc1ccc(CCC(=O)c2ccc3c(c2O)CC(O)C(C)(C)O3)cc1
InChIKey: SXUATLUQEIRYSG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 356.42, ALogP 3.29, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c3c(c2O)CC(O)C(C)(C)O3)cc1
InChIKey: LZXJHEPXISBUNX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 440.54, ALogP 4.51, HBA 6, HBD 3, PSA 96.22, QED 0.43
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: RXGVOKRXYLZGLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: QCXBFZVBKFNEIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: WGGRREOWNDLXAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: NEPYYEBUNUJHAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 608.09, ALogP 4.44, HBA 7, HBD 5, PSA 154.24, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: JWZXMNMNQPNTAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 607.1, ALogP 4.61, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: BIQKNYCTHPYAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 601.08, ALogP 3.78, HBA 9, HBD 4, PSA 167.99, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: BHMMAACOSZZPLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: MIOOFSONBIXJOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: CSBVUXAGUJLEQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: BXHCUURNFNRPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 608.09, ALogP 4.44, HBA 7, HBD 5, PSA 154.24, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: IRKHSVUCBDBFTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 607.1, ALogP 4.61, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: AGOABRSQZRUIGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 601.08, ALogP 3.78, HBA 9, HBD 4, PSA 167.99, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: ODQUEOATUYWCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: DKOLGDQJSMNOIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: SRGKCIITCQMQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: XQTXBPVEHHMGNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 590.15, ALogP 4.57, HBA 7, HBD 5, PSA 154.24, QED 0.09
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: YUCOUDJYURWQGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 589.16, ALogP 4.74, HBA 6, HBD 4, PSA 142.21, QED 0.13
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from muscarinic M1 receptor (unknown origin)
Measurement: Ki = 4465 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [125I]Clonidine from adrenergic alpha2B receptor (unknown origin)
Measurement: Ki = 2187 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha 1A receptor (unknown origin)
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCc2ccccc2)CC1
InChIKey: LJWJIAGUUHPNOE-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 409.57, ALogP 3.05, HBA 4, HBD 2, PSA 69.8, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1
InChIKey: IIWYJZIIZNWOMN-JXSPYEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.56, ALogP 2.82, HBA 4, HBD 2, PSA 69.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C\Cc2ccccc2)CC1
InChIKey: IIWYJZIIZNWOMN-POUSAUBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 407.56, ALogP 2.82, HBA 4, HBD 2, PSA 69.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCCc2ccccc2)CC1
InChIKey: MKQISTQPDCMIKE-VWLOTQADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 423.6, ALogP 3.44, HBA 4, HBD 2, PSA 69.8, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(CCCc2ccccc2)CC1
InChIKey: VOBKLOJXJBMNQG-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.56, ALogP 4.14, HBA 3, HBD 2, PSA 66.56, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: DEPLIXINVXNOOD-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.55, ALogP 2.66, HBA 4, HBD 2, PSA 69.8, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2cccc3ccccc23)CC1
InChIKey: ONJXNUUVHYKXSO-MHZLTWQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.61, ALogP 3.81, HBA 4, HBD 2, PSA 69.8, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1cccnc1SCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WLJMFIHMNNWSTN-LQFWIBAVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at NPYY2 receptor (unknown origin)
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 4059.65
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: QOZGMVAYBZUQCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.14, ALogP 3.92, HBA 9, HBD 4, PSA 167.99, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: XWANZPPOLTWYHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DHMDQCDJMIRJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DSCYGIFZTREXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: CDGGKZAWLHCECH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 607.14, ALogP 3.26, HBA 8, HBD 6, PSA 187.1, QED 0.08
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: YXCICDFDWQAFDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 606.15, ALogP 3.43, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: HCJJDZZMUBIVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COESCMBZZPSMGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2768 nM (pChEMBL 5.559999942779541)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COYAXHUTWXAHDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 618.55, ALogP 3.8, HBA 9, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: YWLQTOODWWWXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 617.56, ALogP 3.97, HBA 8, HBD 4, PSA 160.67, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at Sprague-Dawley rat alpha6/alpha3beta2beta3 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1807.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: WINQUAHGULGZED-YTEPHYKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1981.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1651.9
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AIKMSOHWSGWCNX-VAYQAVKTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1351.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha4beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1311.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 100 nM by Michaelis-Menten plot analysis
Measurement: Ki = 54.66 nM (pChEMBL 7.260000228881836)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: NXGVBKIUPUWPHV-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 358.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CCCCOC(=O)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-KBAYOESNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCOC(=O)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-CGTJXYLNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BCRQALSSNMYCDD-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.53, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: COSYJOFWOYTJSX-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.54, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CZKDNTPLZYTQGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2ccccc2)cc1Cl
InChIKey: XPSLXZPIPWWCQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2ccccc2)cc1Cl
InChIKey: VNDPGJWCVUNFCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: QANRIZWZZMHDLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 540.09, ALogP 3.42, HBA 7, HBD 5, PSA 154.24, QED 0.13