lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3cccc(CCO)c3)cc2)cc1=O
InChIKey: RPQMGFMILRERQM-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 361.45, ALogP 2.84, HBA 5, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: LSTAFTJPZZWDHE-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 374.44, ALogP 3.26, HBA 5, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3cccc(C(N)=O)c3)cc2)cc1=O
InChIKey: MEULXHOISDFMIF-IRXDYDNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 360.42, ALogP 2.4, HBA 5, HBD 2, PSA 104, QED 0.75
Compound (SMILES): Cn1c(N)nc(CCc2cccc(Br)c2)cc1=O
InChIKey: QKBCDBDMTIPQQI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.18, ALogP 1.91, HBA 4, HBD 1, PSA 60.91, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: QECXNBWGUGUPSI-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 347.42, ALogP 3.31, HBA 5, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3ccccc3)cc2)cc1=O
InChIKey: DBMVKTRRCAVWIY-IRXDYDNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 317.39, ALogP 3.3, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): Cc1ccccc1-c1ccc([C@@H]2C[C@@H]2c2cc(=O)n(C)c(N)n2)cc1
InChIKey: KOTTVSUKQAFIAE-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 331.42, ALogP 3.61, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: STUBOTPNCNDBOA-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.42, ALogP 3.61, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3cccs3)cc2)cc1=O
InChIKey: FVNUEGWIOHYACJ-KBPBESRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.42, ALogP 3.36, HBA 5, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3ccsc3)cc2)cc1=O
InChIKey: JGXXFOVQCDSDRK-GJZGRUSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 323.42, ALogP 3.36, HBA 5, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3ccco3)cc2)cc1=O
InChIKey: WWGJJEBUVDZSIS-KBPBESRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 307.35, ALogP 2.89, HBA 5, HBD 1, PSA 74.05, QED 0.81
Compound (SMILES): Cc1csc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIKey: ZAKASYSMYUXBQI-GJZGRUSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 337.45, ALogP 3.67, HBA 5, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)n1
InChIKey: RZAPUTKYDRMAOK-GJZGRUSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 348.41, ALogP 2.7, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): CC(C)CC[C@H](c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: VMVWLAPASRQXFL-QFWMQHCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.99, ALogP 7.76, HBA 2, HBD 1, PSA 40.54, QED 0.42
Compound (SMILES): CN1CCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIKey: WWOMJAJTOOLHDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 244.3, ALogP 0.67, HBA 4, HBD 1, PSA 52.23, QED 0.8
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc2ccccc12
InChIKey: VMMHKLBVXJNMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 257.34, ALogP 1.42, HBA 5, HBD 1, PSA 44.29, QED 0.88
Compound (SMILES): CN1CCN(c2cc3ccccc3cn2)CC1
InChIKey: CFMSRRKPZHTMEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CN1CCN(c2cnc3ccccc3c2)CC1
InChIKey: RSUDGRCQQXSDOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3ccccc3c2)CC1
InChIKey: CIBFBHWSAKKIPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 226.32, ALogP 2.59, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CNc1cc(N2CCN(C)CC2)nc2ccccc12
InChIKey: VDFLDQVKOMEZEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 256.35, ALogP 2.03, HBA 4, HBD 1, PSA 31.4, QED 0.89
Compound (SMILES): CN1CCN(c2cc(N)c3ccccc3n2)CC1
InChIKey: GRQDDYOXJKSBNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 242.33, ALogP 1.57, HBA 4, HBD 1, PSA 45.39, QED 0.82
Compound (SMILES): CNc1nc(N2CCN(C)CC2)cc2ccccc12
InChIKey: WJMAMTPJNQQNJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 256.35, ALogP 2.03, HBA 4, HBD 1, PSA 31.4, QED 0.89
Compound (SMILES): CN1CCN(c2cc3ccccc3c(N)n2)CC1
InChIKey: YMNXOJIOGVVKPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 242.33, ALogP 1.57, HBA 4, HBD 1, PSA 45.39, QED 0.82
Compound (SMILES): CN1CCN(c2ccc3c(N)cccc3n2)CC1
InChIKey: JJKSXCUVAHBTLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 242.33, ALogP 1.57, HBA 4, HBD 1, PSA 45.39, QED 0.77
Compound (SMILES): CN1CCN(c2ccc3cccc(N)c3n2)CC1
InChIKey: GBRCKQVRLPIGIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 242.33, ALogP 1.57, HBA 4, HBD 1, PSA 45.39, QED 0.77
Compound (SMILES): CNc1nc(N2CC(N(C)C)C2)nc2ccc(Cl)cc12
InChIKey: FBESFXOTONWCII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.79, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.94
Compound (SMILES): O=C(Nc1cc(OC(F)(F)F)cc(-c2cccnc2)c1)N1CCc2cccc(F)c21
InChIKey: CFHPWZUYQQSWLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.36, ALogP 5.38, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): COc1ccc2c(c1)N(C(=O)Nc1cc(OC(F)(F)F)cc(-c3cccnc3)c1)CC2
InChIKey: BYTSKINKCTULOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.4, ALogP 5.25, HBA 4, HBD 1, PSA 63.69, QED 0.62
Compound (SMILES): O=C(Nc1cc(OC(F)(F)F)cc(-c2cccnc2)c1)N1CCc2ccc(CO)cc21
InChIKey: WFHOIYUJAZHNPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.4, ALogP 4.73, HBA 4, HBD 2, PSA 74.69, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3c(c2)N(C(=O)Nc2cc(OC(F)(F)F)cc(-c4cccnc4)c2)CC3)CC1
InChIKey: FMDMDSNTMSEFKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 497.52, ALogP 4.99, HBA 5, HBD 1, PSA 60.94, QED 0.55
Compound (SMILES): CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Nc2cc(OC(F)(F)F)cc(-c3cccnc3)c2)CC1
InChIKey: QRIJCCNAKWXNBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 531.97, ALogP 5.65, HBA 5, HBD 1, PSA 60.94, QED 0.47
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(-c3cccnc3)cc(C(F)(F)F)c1)CC2
InChIKey: YAZJLXFAUHRWKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.4, ALogP 6.39, HBA 3, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)cc(OC(F)(F)F)c1)CC2
InChIKey: OLIBUHUETLRTIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 499.21, ALogP 5.97, HBA 3, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): O=C(Nc1cc(OC(F)(F)F)cc(-c2cccnc2)c1)N1CCc2ccccc21
InChIKey: FPJXELSGLFRYRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.37, ALogP 5.24, HBA 3, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(Nc1cc(OC(F)(F)F)cc(-c2cccnc2)c1)N1CCc2ccc(F)cc21
InChIKey: RHIYEYUIUMSPGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.36, ALogP 5.38, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl
InChIKey: YEVOZZZLKJKCCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 377.83, ALogP 2.4, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN(CC=C(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: XIJUBGRWSWKSLJ-CONSDPRKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 678.88, ALogP 2.9, HBA 6, HBD 6, PSA 193.58, QED 0.07
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: VBSVPIWFMZPHNV-LQJZCPKCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.89, ALogP 3.63, HBA 6, HBD 4, PSA 160.78, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: UWJMLPAEGOKDNK-KYJUHHDHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.87, ALogP 2.59, HBA 6, HBD 6, PSA 193.58, QED 0.09
Compound (SMILES): Clc1ccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)cc1
InChIKey: DWRXOPFOPGXZKZ-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]chloroquine uptake measured from 1 to 2 hrs
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 477.44, ALogP 6.15, HBA 4, HBD 2, PSA 40.19, QED 0.35
Compound (SMILES): Clc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCNCC3)cc2)c1
InChIKey: KCWHLHQCEFYQKX-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]chloroquine uptake measured from 1 to 2 hrs
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 477.44, ALogP 6.15, HBA 4, HBD 2, PSA 40.19, QED 0.35
Compound (SMILES): Cc1cc(OCCN2CCOCC2)n(-c2ccc3ccccc3c2)n1
InChIKey: NWCBWZLAEWEZHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): CC(=O)N1CCN(CCOc2cc(C)n(-c3ccc4ccccc4c3)n2)CC1
InChIKey: IUAPCWFBCCDPBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.48, ALogP 2.88, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): Cc1cc(OCCN2CCOCC2=O)nn1-c1ccc2ccccc2c1
InChIKey: RBPCBGOSIHOEDS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.57, HBA 5, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1cc(OCCCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: ZATQQSJZHXNMMS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 99.1 nM (pChEMBL 7)
Descriptors: MW 365.48, ALogP 3.83, HBA 5, HBD 0, PSA 39.52, QED 0.6
Compound (SMILES): Cc1cc(OCCCCN2C[C@@H](C)O[C@@H](C)C2)nn1-c1ccc2ccccc2c1
InChIKey: UGUNJRCCIBWNOS-BGYRXZFFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.53, ALogP 4.6, HBA 5, HBD 0, PSA 39.52, QED 0.55
Compound (SMILES): CC(=O)N1CCN(CCCCOc2cc(C)n(-c3ccc4ccccc4c3)n2)CC1
InChIKey: CFSALKPOOGZGNM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 406.53, ALogP 3.66, HBA 5, HBD 0, PSA 50.6, QED 0.56
Compound (SMILES): Cc1cc(SCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JBPKCJMARVRSBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.32, ALogP 3.91, HBA 5, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccn(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: HXEUBQJOAYELLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 353.25, ALogP 3.6, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): Clc1ccc(-n2ccc(NCCN3CCOCC3)n2)cc1Cl
InChIKey: JVFBDPXGXNHKEA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.24, ALogP 2.92, HBA 5, HBD 1, PSA 42.32, QED 0.91
Compound (SMILES): Clc1ccc(-n2ccc(NCCN3CCCCC3)n2)cc1Cl
InChIKey: YAVDCIMEFGGWAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 339.27, ALogP 4.08, HBA 4, HBD 1, PSA 33.09, QED 0.89
Compound (SMILES): Cc1c(OCCN2CCOCC2)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIKey: DDCOJLWCGGUJJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.28, ALogP 3.51, HBA 5, HBD 0, PSA 39.52, QED 0.81
Compound (SMILES): CC(=O)c1c(OCCN2CCOCC2)nn(-c2ccc(Cl)c(Cl)c2)c1C
InChIKey: FFDSTJZVYSACEY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.29, ALogP 3.4, HBA 6, HBD 0, PSA 56.59, QED 0.7
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccccc1
InChIKey: HGQFIDKPISRUSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.36, ALogP 1.89, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): COc1ccc(-n2nc(OCCN3CCOCC3)cc2C)cc1
InChIKey: MLMSXMUNOAHWMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 1.9, HBA 6, HBD 0, PSA 48.75, QED 0.81
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1cccc(Cl)c1
InChIKey: NZWIQLRQJPTXJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.81, ALogP 2.55, HBA 5, HBD 0, PSA 39.52, QED 0.85
Compound (SMILES): Clc1ccc(-n2ccc(OCCN3CCOCC3)n2)cc1
InChIKey: UWTHLORRTAIPFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 307.78, ALogP 2.24, HBA 5, HBD 0, PSA 39.52, QED 0.85
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc(Cl)cc1Cl
InChIKey: MAKSTWQPSPFHFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.25, ALogP 3.2, HBA 5, HBD 0, PSA 39.52, QED 0.82
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): c1ccc2cc(-n3ccc(OCCN4CCOCC4)n3)ccc2c1
InChIKey: WCZLJWBBNSGTEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.74, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): Cc1c(OCCN2CCOCC2)nn(-c2ccc3ccccc3c2)c1C
InChIKey: KAKHLTWJKWFVNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 351.45, ALogP 3.35, HBA 5, HBD 0, PSA 39.52, QED 0.71
Compound (SMILES): CC(C)(C)n1ccc(OCCN2CCOCC2)n1
InChIKey: LQVJTSGKMJUOLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 253.35, ALogP 1.35, HBA 5, HBD 0, PSA 39.52, QED 0.81
Compound (SMILES): c1cn(C2CCCCC2)nc1OCCN1CCOCC1
InChIKey: BXLQXLMNUBDBRA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 2.1, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): Cc1cc(OCCN2CCCCC2)nn1-c1ccc2ccccc2c1
InChIKey: TYQPLZVNSCAIFI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.45, ALogP 4.2, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): Cc1cc(OCCN2CCCC2)nn1-c1ccc2ccccc2c1
InChIKey: FKYVVHMDNYMWPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 321.42, ALogP 3.81, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CCN(CC)CCOc1cc(C)n(-c2ccc3ccccc3c2)n1
InChIKey: NMMACGGEHONAMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 323.44, ALogP 4.05, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): Cc1cc(OCCN2C[C@@H](C)O[C@@H](C)C2)nn1-c1ccc2ccccc2c1
InChIKey: ZEDMSACHUKBGJU-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cell membranes by whole cell patch clamp assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.48, ALogP 3.82, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): Cc1cc(OCCCCN2CCN(C)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: RGFIAPCESXOYMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 397.35, ALogP 3.89, HBA 5, HBD 0, PSA 33.53, QED 0.66
Compound (SMILES): CCN(CC)CCCCOc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: NPRFZTVJNINRBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 370.32, ALogP 4.99, HBA 4, HBD 0, PSA 30.29, QED 0.58
Compound (SMILES): Cc1cc(OCCCCn2ccc3c2CCCC3=O)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: JCOUIYIXJGWNGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.35, ALogP 5.67, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): Cc1cc(OCCCCn2ccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: ORJIYYSDOLEENL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.26, ALogP 4.54, HBA 5, HBD 0, PSA 44.87, QED 0.58
Compound (SMILES): Clc1ccc(-n2ccc(OCCCCN3CCOCC3)n2)cc1Cl
InChIKey: MANNXHNTCUQPLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 370.28, ALogP 3.67, HBA 5, HBD 0, PSA 39.52, QED 0.7
Compound (SMILES): Clc1ccc(-n2ccc(OCCCCN3CCSCC3)n2)cc1Cl
InChIKey: PEFMCPQSHLLKBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HEK293 cell membranes after 120 mins by scintillation counter
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 386.35, ALogP 4.39, HBA 5, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: AINNCHVLRRGREE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 400.35, ALogP 1.64, HBA 5, HBD 4, PSA 142.03, QED 0.39
Compound (SMILES): O=C(NCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: WKUTYURYKGUAPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 414.38, ALogP 2.03, HBA 5, HBD 4, PSA 142.03, QED 0.36
Compound (SMILES): O=C(NCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: GCWNMMYPQYXINB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 428.4, ALogP 2.42, HBA 5, HBD 4, PSA 142.03, QED 0.34
Compound (SMILES): O=C(NCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O
InChIKey: RSXKZRJAIWEVPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.43, ALogP 2.81, HBA 5, HBD 4, PSA 142.03, QED 0.31
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-CYBMUJFWSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-CYBMUJFWSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-QGZVFWFLSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-KRWDZBQOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-ZIAGYGMSSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KGLIPLIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-UONOGXRCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KBPBESRZSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: DZRQGNOLDZNGKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 1.92, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(=O)[nH]c2)n1
InChIKey: ZRGWDDIDICLFTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.55, ALogP 0.33, HBA 10, HBD 3, PSA 163.09, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1
InChIKey: DDOGMZTWQKWDBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.99, ALogP 1.69, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRNPLKNQEHSDHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.58, ALogP 1.35, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(C(F)(F)F)nc2)n1
InChIKey: POILOEPNLLDHRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 523.55, ALogP 2.06, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XXVQUOSJLYEXMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.56, ALogP 0.44, HBA 12, HBD 2, PSA 165.24, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: HUIOREQGDCWTAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 503.56, ALogP 1.19, HBA 11, HBD 2, PSA 152.35, QED 0.48
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2cncc(F)c2)n1
InChIKey: MLKLYQDMHYWKGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.54, ALogP 1.18, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1
InChIKey: OHZHBEQIRGURAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1
InChIKey: VTQDTLUPAGAQMX-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.28, ALogP 2.62, HBA 5, HBD 0, PSA 92.88, QED 0.38
Compound (SMILES): COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1O
InChIKey: BARONBAHSSWWNB-AUWJEWJLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome aminopeptidase using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.36, ALogP 2.21, HBA 6, HBD 2, PSA 105.17, QED 0.59