lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1
InChIKey: YYHMQTWHCVOTAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.58, ALogP 0.85, HBA 9, HBD 3, PSA 159.92, QED 0.43
Compound (SMILES): CN1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1
InChIKey: HYIDZNMZGFEUTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 529.63, ALogP 0.76, HBA 9, HBD 3, PSA 153.93, QED 0.42
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human muscarinic M3 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(c1CO)C[C@H]1c3cc4c(cc3CCN1C2)OCO4
InChIKey: WQKIFVVNHWIOKA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: IC50 = 758.03 nM (pChEMBL 6.119999885559082)
Descriptors: MW 369.42, ALogP 2.58, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIKey: JVNZVNCHIUVRJV-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: IC50 = 922.44 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: XZPOSTRUOZYGKG-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 35.79 nM (pChEMBL 7.449999809265137)
Descriptors: MW 311.38, ALogP 3.06, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FRWMMTRZIGEDEP-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: MGVDVMXKPXRHQC-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 17.29 nM (pChEMBL 7.760000228881836)
Descriptors: MW 371.43, ALogP 2.57, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: OGNNKKYFJYJQEU-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 28.91 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.41, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GOKSDAYTCVNLDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIKey: CUTZNERBKDMLAP-QWWZWVQMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2433.32 nM (pChEMBL 5.610000133514404)
Descriptors: MW 164.16, ALogP 0.77, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)cn1
InChIKey: CKLJHQGTKDVDQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: ZFUSMHKFXKIZTH-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.9, ALogP 6.39, HBA 3, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1
InChIKey: GOOVDGYHZXZDFB-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 599.88, ALogP 4.27, HBA 6, HBD 2, PSA 133.99, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: UIQHPJBLRPBJON-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccccc1C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O
InChIKey: WKGAXYJCUWQUOB-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)cc1
InChIKey: YAPIRWIJBXRQKZ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1Cl
InChIKey: GMUWOYDXNLWCCN-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)ccc1Cl
InChIKey: SKOPXHFNQHFUFJ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: GPGCGKYPWDTDDC-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CUSLWNBCMONUNY-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JBBDDNUWYXTKTL-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 633.48, ALogP 4.91, HBA 6, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: VNBHPAJREIIVSS-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 616.48, ALogP 4.16, HBA 7, HBD 2, PSA 146.88, QED 0.31
Compound (SMILES): C[S+]([O-])c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CMVMPRRSIRJGRR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 600.48, ALogP 4.5, HBA 6, HBD 2, PSA 135.8, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HXFLTJZCIRRAHJ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.52, ALogP 5.16, HBA 6, HBD 2, PSA 133.99, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: OCTRODWZSNQUGG-VWLOTQADSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 643.54, ALogP 5.55, HBA 6, HBD 2, PSA 133.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: XYTRSSKMVCVZQA-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 616.48, ALogP 4.01, HBA 6, HBD 3, PSA 160.01, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LUQRKXJPRPZZOI-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 630.51, ALogP 4.27, HBA 6, HBD 3, PSA 146.02, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QQSAZMAJLFVCGT-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 644.53, ALogP 4.61, HBA 6, HBD 2, PSA 137.23, QED 0.29
Compound (SMILES): CP(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QPZCYDCQRGXZLP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 613.43, ALogP 5.61, HBA 5, HBD 2, PSA 116.92, QED 0.26
Compound (SMILES): CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HCVGIQGOPCGGPD-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.44, ALogP 5.57, HBA 5, HBD 2, PSA 116.92, QED 0.28
Compound (SMILES): C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-GYCJOSAFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-FYSMJZIKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibitory activity against bovine type-1 geranylgeranyl transferase.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.62, ALogP 0.2, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): CC(C)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: ZFUSMHKFXKIZTH-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.9, ALogP 6.39, HBA 3, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)o1
InChIKey: GOOVDGYHZXZDFB-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.88, ALogP 4.27, HBA 6, HBD 2, PSA 133.99, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: UIQHPJBLRPBJON-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.91, ALogP 4.67, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)ccc1Cl
InChIKey: SKOPXHFNQHFUFJ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: GPGCGKYPWDTDDC-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JBBDDNUWYXTKTL-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 633.48, ALogP 4.91, HBA 6, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: VNBHPAJREIIVSS-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 616.48, ALogP 4.16, HBA 7, HBD 2, PSA 146.88, QED 0.31
Compound (SMILES): C[S+]([O-])c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CMVMPRRSIRJGRR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 600.48, ALogP 4.5, HBA 6, HBD 2, PSA 135.8, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HXFLTJZCIRRAHJ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 629.52, ALogP 5.16, HBA 6, HBD 2, PSA 133.99, QED 0.28
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: OCTRODWZSNQUGG-VWLOTQADSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.54, ALogP 5.55, HBA 6, HBD 2, PSA 133.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: XYTRSSKMVCVZQA-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.48, ALogP 4.01, HBA 6, HBD 3, PSA 160.01, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LUQRKXJPRPZZOI-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 630.51, ALogP 4.27, HBA 6, HBD 3, PSA 146.02, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QQSAZMAJLFVCGT-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.53, ALogP 4.61, HBA 6, HBD 2, PSA 137.23, QED 0.29
Compound (SMILES): CP(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QPZCYDCQRGXZLP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 613.43, ALogP 5.61, HBA 5, HBD 2, PSA 116.92, QED 0.26
Compound (SMILES): CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HCVGIQGOPCGGPD-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 579.44, ALogP 5.57, HBA 5, HBD 2, PSA 116.92, QED 0.28
Compound (SMILES): C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-GYCJOSAFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-FYSMJZIKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.62, ALogP 0.2, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-nicotine from rat nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.62, ALogP 0.2, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: HDMSKTALDJMCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): N[C@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N
Target: Kynurenine--oxoglutarate transaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6YP21
Assay: Inhibition of human KAT3 using L-kynurenine as substrate measured after 24 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12
InChIKey: DFIVZWWMRMZVLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.9, ALogP 3.42, HBA 7, HBD 3, PSA 127.07, QED 0.49
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human MPS1 expressed in Escherichia coli
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity against rat S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VEBNYMXKXIIGFX-KBXRYBNXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 566.52, ALogP 2.95, HBA 12, HBD 5, PSA 189.28, QED 0.12
Compound (SMILES): CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: QWHMMEKTFNJGTI-GNBMGSNXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 594.57, ALogP 4.03, HBA 11, HBD 6, PSA 200.28, QED 0.08
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIKey: KJXSIXMJHKAJOD-HUUCEWRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): CC(C)CC(=O)OC(C(=O)O)C(C)C
InChIKey: SOJFCTIYHPWXGZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 42520 nM (pChEMBL 4.369999885559082)
Descriptors: MW 202.25, ALogP 1.68, HBA 3, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): c1ccc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)nc1
InChIKey: KLHCFRHKLZKQGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.58, ALogP 2.97, HBA 8, HBD 0, PSA 57.62, QED 0.76
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCRScan assay: inhibition of Beta2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZPCWMLZBHFMKBB-WIIGKZCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYVVCFMMYFTOBF-WIIGKZCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)OCO2
InChIKey: JSKRFEDZROYDSL-IHTKTJBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.62, ALogP 5.89, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIKey: VADMXSBIVTVLGD-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CC1)CC4)OCO2
InChIKey: KSWCUTKFCRESFR-KSCKTEMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 430.59, ALogP 5.5, HBA 4, HBD 1, PSA 33.73, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZONATBMJYVOZDG-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.61, ALogP 6.07, HBA 4, HBD 1, PSA 58.41, QED 0.43