lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1
InChIKey: FUCWZIFGSAFUAO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Biochemical Assay: A hydroxyprostaglandin dehydrogenase inhibition screening biochemical assay can be performed to assess the synthesized inhibitors provided herein. Provided herein is an exemplary biochemical assay for hPGDH inhibitor screening.The in vitro biochemical assay can be performed in white, 384 plates in total 20 μl reaction volume consisting of 10 nM of 15-PGDH/HPGD (R&D System #5660-DH), 15 μM Prostaglandin E2 (Sigma, Cat #P5640-10MG) and 0.25 mM (3-Nicotinamide adenine dinucleotide sodium salt (Sigma, Cat #N0632-5G) made in reaction buffer (50 mM Tris-HCl, pH 7.5, 0.01% Tween 20) at 10-point dose response curve for test/tool compounds. Briefly, 5 μl (4×) of compounds solution and 5 μl (final concentration, 10 nM) of enzyme solution is added to white 384 well plates and incubated for 10 mins at 37° C. 5 μl (4×) of Prostaglandin E2 and 5 μl (4×) of β-Nicotinamide adenine dinucleotide sodium salt is added to the wells and incubated for 10 mins at room temperature. Fluorescence is recorded at ex/em=340 nm/485 nm. The percentage (%) inhibition of enzyme activity was determined relative to positive control (1% DMSO) and IC50 was calculated using GraphPad prism software (four parameter-variable slope equation).
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 335.41, ALogP 3.66, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C
InChIKey: SRABOMKMQRYXIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of Dapk3 (unknown origin) at 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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.37, ALogP 5.8, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): COC(c1ccc(C)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: VLLRUKNMOWGGDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.5, ALogP 5.35, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COC(c1ccc(C(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: QVRHVECXDJEXQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.47, ALogP 6.06, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Cc1cc(C2CC2C(OCCC2CCCCC2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LJNKNSLLALFXBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 548.64, ALogP 8.28, HBA 4, HBD 1, PSA 64.99, QED 0.31
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 = 39 nM (pChEMBL 7.409999847412109)
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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 542.55, ALogP 7.15, HBA 5, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): COC(c1ccccc1OC(F)(F)F)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: BZOJSSCYQKVFDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
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 = 30 nM (pChEMBL 7.519999980926514)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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 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 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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 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 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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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 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 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 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 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 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 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 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 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 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 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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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 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 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 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 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 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 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 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(c2ccccc2C(F)(F)F)CC1
InChIKey: MERRHWANGSILHO-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(c2cccc(Cl)c2)CC1
InChIKey: SIAVARWAJKXANO-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): Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: YUVYKZDXOQTEHV-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 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 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 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 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 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 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 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 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 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 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 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 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 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 > 100000 nM (pChEMBL 4)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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 = 940 nM (pChEMBL 6.03000020980835)
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: Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
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: Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 9360 nM (pChEMBL 5.03000020980835)
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: Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.54, ALogP 4.51, HBA 6, HBD 3, PSA 96.22, QED 0.43
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCC2)c2ccccc21
InChIKey: KVIUSCYDZGOMCR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 453.46, ALogP 6.8, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: PKUDLMDWOHMCHC-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.37, ALogP 0.63, HBA 7, HBD 3, PSA 123.05, QED 0.76
Compound (SMILES): Nc1cccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: CXGNKWVDMVOVTL-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 312.38, ALogP 1.24, HBA 6, HBD 3, PSA 110.16, QED 0.79
Compound (SMILES): Nc1ccc(Oc2ccccc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: ITEIREYZTCHMHP-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.47, ALogP 3.03, HBA 7, HBD 3, PSA 119.39, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccccn2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: KYSZTDYOKABQLB-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1ccc(-c2cccnc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: VNHNIGCSETXKQL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1ccc(-c2ccncc2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: BBACLPBEICBLTD-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 389.46, ALogP 2.3, HBA 7, HBD 3, PSA 123.05, QED 0.63
Compound (SMILES): Nc1nccc(-c2ccc(N)c(C(=O)Nc3cnccc3N3CCC[C@H](N)C3)n2)n1
InChIKey: SOVGWUJZYLFKDZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 405.47, ALogP 1.28, HBA 9, HBD 4, PSA 161.96, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc(N)c(C(=O)Nc2cnccc2N2CCC[C@H](N)C2)n1
InChIKey: NHSQXBFITOTDBX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 418.5, ALogP 2.91, HBA 7, HBD 3, PSA 119.39, QED 0.58
Compound (SMILES): Nc1ccc(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: QYEZWOQHLCHEFN-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.47, ALogP 3.92, HBA 6, HBD 3, PSA 110.16, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccccc2Cl)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: JCWUIMPQKHQJKS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 3, PSA 110.16, QED 0.59
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncc[nH]1
InChIKey: NWRWDHNONGEXRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 270.34, ALogP 2.65, HBA 3, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccncc2N2CCCCC2)cs1
InChIKey: HGGDKROMZVBKPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.43, ALogP 2.74, HBA 6, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnccc2N2CCCCC2)cs1
InChIKey: MEEVFCYRSMGEPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.43, ALogP 2.74, HBA 6, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cncnc2N2CCCCC2)cs1
InChIKey: MXXFUFZWJWCBPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 346.42, ALogP 2.13, HBA 7, HBD 2, PSA 100.11, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnc(N)nc2N2CCCCC2)cs1
InChIKey: QMAUIDNRKFKVLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 361.43, ALogP 1.72, HBA 8, HBD 3, PSA 126.13, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnc(N)cc2N2CCCCC2)cs1
InChIKey: AFFOABSVCODFGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.77
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCCCC1
InChIKey: UGOKMGYEFGBJST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.35, ALogP 1.7, HBA 6, HBD 2, PSA 97.03, QED 0.89
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCNCC1
InChIKey: RFSBAWKLQHFSAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 299.34, ALogP 0.12, HBA 7, HBD 3, PSA 109.06, QED 0.74
Compound (SMILES): NCC(=O)N1CCN(c2ccncc2NC(=O)c2nccnc2N)CC1
InChIKey: PKIUWBSGVDRYIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 356.39, ALogP -0.69, HBA 8, HBD 3, PSA 143.36, QED 0.65
Compound (SMILES): NCCC(=O)N1CCN(c2ccncc2NC(=O)c2nccnc2N)CC1
InChIKey: RXDFGEFKYADZNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 370.42, ALogP -0.3, HBA 8, HBD 3, PSA 143.36, QED 0.65
Compound (SMILES): NCC1CCCN(c2ccncc2NC(=O)c2nccnc2N)C1
InChIKey: DBFVYHGYASQAJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.39, ALogP 0.88, HBA 7, HBD 3, PSA 123.05, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccccc2N2CCCCC2)cs1
InChIKey: XPDNPGNUQDMFOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 344.44, ALogP 3.34, HBA 5, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cscn1
InChIKey: XPNBGSHOJNOMGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 287.39, ALogP 3.39, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: MDGJOWGDDYFJQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 297.36, ALogP 2.3, HBA 5, HBD 2, PSA 84.14, QED 0.91
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: JCMQIUWGKBKFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 296.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.25, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncccc1O
InChIKey: UYJIMPVIEJBDQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 297.36, ALogP 3.03, HBA 4, HBD 2, PSA 65.46, QED 0.91
Compound (SMILES): Nc1cccc(C(=O)Nc2ccccc2N2CCCCC2)n1
InChIKey: BTQRRBWVDQCYKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.25, QED 0.91
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 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 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from muscarinic M3 receptor (unknown origin)
Measurement: Ki = 3761 nM (pChEMBL 5.420000076293945)
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-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [125I]Clonidine from adrenergic alpha2C receptor (unknown origin)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
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(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NSDOLJZXPOIJLJ-LJAQVGFWSA-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 471.65, ALogP 4.25, HBA 4, HBD 2, PSA 69.8, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCc2ccccc2)CC1
InChIKey: LJWJIAGUUHPNOE-DEOSSOPVSA-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 = 6.6 nM (pChEMBL 8.180000305175781)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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: 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 = 28 nM (pChEMBL 7.550000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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)N1CCCc2ccccc21
InChIKey: KRHADFQFXOESJZ-SFHVURJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin)
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 324.42, ALogP 2.86, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(Cc2ccccc2)c2ccccc21
InChIKey: XRSVQCVOLXXZHN-QBGQUKIHSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.55, ALogP 4.64, HBA 3, HBD 2, PSA 66.56, QED 0.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: CTWBAHNLIQXLPU-QFIPXVFZSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.51, ALogP 3.36, HBA 3, HBD 2, PSA 66.56, QED 0.85
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC(CCCc2ccccc2)CC1
InChIKey: VOBKLOJXJBMNQG-DEOSSOPVSA-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 = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 36 nM (pChEMBL 7.440000057220459)
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: 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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 445.61, ALogP 3.81, HBA 4, HBD 2, PSA 69.8, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/c2cccc3ccccc23)CC1
InChIKey: XQBMIUYKELQWJM-FJEQHEBYSA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 443.59, ALogP 3.89, HBA 4, HBD 2, PSA 69.8, QED 0.61
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: Binding affinity to NPYY2 receptor (unknown origin)
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12