lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCc1cc(-c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2O)cc(O)c1O
InChIKey: NQBROFAEMRVICP-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Mixed type inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D glucopyranoside as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 438.48, ALogP 5.01, HBA 7, HBD 5, PSA 131.36, QED 0.28
Compound (SMILES): CC(C)=CCc1c(CCCc2ccc(O)cc2O)cc(O)c(O)c1CC=C(C)C
InChIKey: PNQQDEFGJPUAGZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.53, ALogP 5.7, HBA 4, HBD 4, PSA 80.92, QED 0.34
Compound (SMILES): CC(C)(O)C1Cc2c(ccc3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1
InChIKey: JXVOAHGNNBAJCD-ZENAZSQFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.37, ALogP 2.88, HBA 6, HBD 3, PSA 96.22, QED 0.77
Compound (SMILES): CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: PGCKDCPTJAQQSQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.53
Compound (SMILES): CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: CGKWSLSAYABZTL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: QBLQLKNOKUHRCH-ZDUSSCGKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.64
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: JJOUBYOHNYJCOU-IBGZPJMESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCNC1CC1
InChIKey: AWTJYTFLSJBJTO-CQNOQWDGSA-N
Target: Squalene epoxidase (SINGLE PROTEIN), Sus scrofa
UniProt: A7L861
Assay: Inhibition of pig squalene epoxidase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.75, ALogP 9.39, HBA 1, HBD 1, PSA 12.03, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(F)F
InChIKey: VSXSIZULFIRURF-OGDZRKEVSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of rat squalene epoxidase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 418.66, ALogP 10.42, HBA 0, HBD 0, PSA 0, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: YYGNTYWPHWGJRM-AAJYLUCBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.73, ALogP 10.6, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)c(=O)c1c(CC=C(C)C)ccc(O)c1n2C
InChIKey: DYCRIHPNHAPQTH-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.48, ALogP 4.83, HBA 5, HBD 3, PSA 82.69, QED 0.44
Compound (SMILES): COc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c12
InChIKey: GKBPFZFFEMNSRA-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.39, ALogP 3.33, HBA 6, HBD 3, PSA 91.92, QED 0.5
Compound (SMILES): COc1ccc(CCCc2ccc(O)cc2)c(O)c1
InChIKey: MSNVBURPCQDLEP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 258.32, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChIKey: NXBYIJSAISXPKJ-WEVVVXLNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 340.38, ALogP 3.91, HBA 5, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): CC(C)=CCc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O
InChIKey: WBSCSIABHGPAMC-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CC1=C[C@@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@@H](C1)C23
InChIKey: MJJWBJFYYRAYKU-WLKQUGLZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase from human placental microsomes
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 562.57, ALogP 7.1, HBA 8, HBD 5, PSA 132.75, QED 0.14
Compound (SMILES): CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIKey: KBKUJJFDSHBPPA-ZNCGZLKOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 458.55, ALogP 2.91, HBA 7, HBD 2, PSA 109.5, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ISNDTNDJSXYNKT-DVIRKNLQSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 750.97, ALogP 3.38, HBA 11, HBD 7, PSA 195.6, QED 0.15
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: OUHBKBTZUPLIIA-OTEDBJMHSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1221.39
Compound (SMILES): Cc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: FSJXKEUWZMBLRI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 532.07, ALogP 4.25, HBA 4, HBD 1, PSA 67.51, QED 0.4
Compound (SMILES): CCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: RACLXXYRSMMTML-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 546.1, ALogP 4.5, HBA 4, HBD 1, PSA 67.51, QED 0.39
Compound (SMILES): CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: UQTXCTDQSVOMGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 560.12, ALogP 4.89, HBA 4, HBD 1, PSA 67.51, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cc(F)c(O)c(F)c1)c1ccccc1
InChIKey: YAWFBTGILXVPSB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 285.27, ALogP 2.47, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
InChIKey: WAUVOCPAFUJJNQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lenses
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.27, ALogP 2.38, HBA 5, HBD 2, PSA 109.54, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
InChIKey: KFCPLBLWUKHLOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of Fischer-344 rat kidney AK1A1
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 300.29, ALogP 2.05, HBA 4, HBD 3, PSA 92.42, QED 0.6
Compound (SMILES): CN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: MSZOZSZESCSJNX-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: XCFSOYPGNBPGLP-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 359.43, ALogP 4.22, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): Cc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl
InChIKey: ZSVOQLKAAOSCNE-PFEQFJNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
InChIKey: GTCMWECCHJOPLO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lenses
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 315.3, ALogP 2.48, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CN1CCc2cc(-c3cccc4c3oc3ccccc34)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: BDRWETGQFGCXLQ-GNAFDRTKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.51, ALogP 6.42, HBA 4, HBD 2, PSA 56.84, QED 0.3
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](c3ccccc3)CN(CCCc3ccccc3)C2)C1=O
InChIKey: HEKQABCBYYCZHJ-FKJWPSLMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 524.66, ALogP 5.48, HBA 5, HBD 0, PSA 66.92, QED 0.27
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](C3CCCCC3)CN(CCCc3ccccc3)C2)C1=O
InChIKey: GMZOGMORLAJOAZ-FKJWPSLMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 530.71, ALogP 5.89, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1cccc2ccccc12
InChIKey: CHIUGYYZRLVVDZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.5, ALogP 5.04, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): CC(c1ccccc1)n1cnc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21
InChIKey: LGZJDOMWASTSDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 425.94, ALogP 5.24, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: HKRXVIMQFWPWEO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 411.91, ALogP 4.68, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1CS(=O)(=O)Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: QODQOVMTJKHGJR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.47, ALogP 3.93, HBA 6, HBD 1, PSA 107.13, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccccc1Cl
InChIKey: WQOZQUOBLZIYNU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.89, ALogP 4.54, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)Nc1ccc2ncn(Cc3ccccc3)c2c1
InChIKey: IEYYYCQWCPBAIK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.91, ALogP 4.68, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc2ncn(Cc3ccccc3)c2c1)c1ccccc1Cl
InChIKey: VEJJVCHMEIGJOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.89, ALogP 4.54, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)Nc1ccc2c(ccn2Cc2ccccc2)c1
InChIKey: QMZRZSBKTJMQOV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.93, ALogP 5.28, HBA 3, HBD 1, PSA 51.1, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)ncn2Cc1ccccc1)Nc1ccccc1Cl
InChIKey: ZVSVQDHLMBTYGU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.85, ALogP 5.38, HBA 3, HBD 2, PSA 58.95, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)ncn2Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: XNLATGADXHMGSW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.4, ALogP 4.64, HBA 5, HBD 2, PSA 102.09, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: JGTLLIWNPIIIFD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 439.54, ALogP 5.55, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: HHTZXLHOANPOOG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.47, ALogP 4.19, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)c1
InChIKey: XCAPTUAWRAODGU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 391.5, ALogP 4.5, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)c(C)c1
InChIKey: NZGPNMYYBHSCBR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 405.52, ALogP 4.81, HBA 4, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)ncn2Cc1ccccc1)Nc1cccc2ccccc12
InChIKey: NKKIHIVTONASCN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.46, ALogP 5.88, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: QWUJLIKFVLFZSC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.86, ALogP 4.92, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: AVESMQNGPHPYDW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.47, ALogP 5.42, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: DGPLPNKIBCXJQG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.47, ALogP 5.42, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccccc1Br
InChIKey: IBOYRIQWIYLDEK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.34, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)c(C)c1C
InChIKey: IRGZMWLWLHSDHZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 433.58, ALogP 5.43, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)cc1
InChIKey: VDPKQKVMHNDVFN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 419.55, ALogP 5.18, HBA 4, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)cc1
InChIKey: OGYXCETZULPTMO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.52, ALogP 4.84, HBA 4, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): CCCCCCn1cnc2cc(NS(=O)(=O)c3ccccc3Cl)ccc21
InChIKey: ZNCLZSKEXMROKZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.92, ALogP 5.07, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CCCCCCn1cnc2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc21
InChIKey: WXMHVSIFCXNEJX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.61, ALogP 5.96, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccccc1F
InChIKey: ZBQXKOKVEDGYSJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 4.02, HBA 4, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: PNBDDUPWZUAOHG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.44, ALogP 3.79, HBA 6, HBD 1, PSA 107.13, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)cc1
InChIKey: AAOLZGDIONWLEW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.44, ALogP 3.79, HBA 6, HBD 1, PSA 107.13, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: YMOQYLYGTHUWAV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.5, ALogP 5.04, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)ncn2-c1ccc2ccccc2c1)c1ccccc1Cl
InChIKey: WXGWJXHGMTYKIF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.92, ALogP 5.63, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)ncn3-c2ccc3ccccc3c2)c(C)c1C
InChIKey: AHZDAAXCDKJLQU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 469.61, ALogP 6.52, HBA 4, HBD 1, PSA 63.99, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIKey: YQLJDECYQDRSBI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human LS180 cells assessed as P-gp induction by measuring intracellular accumulation of rhodamine 123 preincubated for 48 hrs followed by rhodamine 123 addition after 40 mins and measured after 90 mins by fluorescence assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 504.54, ALogP 7.82, HBA 7, HBD 1, PSA 91.29, QED 0.31
Compound (SMILES): COC(=O)c1ccc(NC(C)=O)cc1O
InChIKey: LCXHOHRQXZMSQN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 209.2, ALogP 1.14, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CCOc1cc(NC(C)=O)ccc1C(=O)OC
InChIKey: GOVWOKSKFSBNGD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.25, ALogP 1.83, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: WYJKUPYMQJTADT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494, ALogP 6.36, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: DSQRJZAYFRQLGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 453.94, ALogP 5.57, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(NC1CCCCC1)C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: UCRHXEYYWCHBFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 474.43, ALogP 4.68, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): O=C(NC1CCCCCC1)C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: OKLZPOKXMZXYDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.46, ALogP 5.07, HBA 3, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CCc1oc2ccccc2c(=O)c1C(=O)c1ccncc1
InChIKey: XXAWBUPRPQJWCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 279.3, ALogP 2.98, HBA 4, HBD 0, PSA 60.17, QED 0.69
Compound (SMILES): Cc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
InChIKey: AAGFKIAJODMWLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 280.28, ALogP 3.04, HBA 4, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): CCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
InChIKey: UZLYECFVTRQAGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.31, ALogP 3.29, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CCCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
InChIKey: PIIUJRTVLCEDFP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 308.33, ALogP 3.68, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): COc1ccc(C(=O)c2c(C)oc3ccccc3c2=O)cc1
InChIKey: CHWMNQVIRBLFRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 294.31, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.7
Compound (SMILES): CN(CCOC(=O)CC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: XOIHTTAWOMBXSX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 779.68, ALogP 6.16, HBA 12, HBD 0, PSA 128.86, QED 0.09
Compound (SMILES): CN(CCOC(=O)CCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: IEFRZYSOKBZESZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 793.71, ALogP 6.55, HBA 12, HBD 0, PSA 128.86, QED 0.11
Compound (SMILES): CN(CCOC(=O)CCCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: YRMBXNMYKBLVGW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 807.73, ALogP 6.94, HBA 12, HBD 0, PSA 128.86, QED 0.09
Compound (SMILES): CN(CCOC(=O)CCCCCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)C1C(Cl)=CC=CC21)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: LYFVNBVFJKZHQF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 837.8, ALogP 7.44, HBA 12, HBD 0, PSA 128.86, QED 0.06
Compound (SMILES): CN(CCO)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2
InChIKey: YNCNPACQCPGDEK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of decatenation activity of human topoisomerase 2alpha
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 2.83, HBA 5, HBD 1, PSA 58.36, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: POTQARLKMQWNDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 490.87, ALogP 5.85, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: OQNYYUBHUMEXNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 504.9, ALogP 6.24, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: TXMCPXVAYLCZFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.9, ALogP 6.1, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: QGDJXRXKUHTDSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.84, ALogP 5.32, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCc1oc2ccccc2c(=O)c1C(=O)c1ccc(OC)cc1
InChIKey: LKZFIWLDWPZKDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.33, ALogP 3.6, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CCCc1oc2ccccc2c(=O)c1C(=O)c1ccc(OC)cc1
InChIKey: TWTSALGITAINNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.36, ALogP 3.99, HBA 4, HBD 0, PSA 56.51, QED 0.67
Compound (SMILES): CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(OC)c(I)c1
InChIKey: YKEFZPVBNQHTIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity to CYP2C9
Measurement: Ki = 44.34 nM (pChEMBL 7.349999904632568)
Descriptors: MW 574.15, ALogP 5.19, HBA 4, HBD 0, PSA 56.51, QED 0.31
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: DMUAPQTXSSNEDD-QALJCMCCSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 813.98, ALogP 2.77, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Cc1cc2[nH]c3cnccc3c2c(C)c1O
InChIKey: RRUTVQQPPTZUTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1cc2c(c(C)c1O)c1ccncc1n2C
InChIKey: JCDJPCUBMGHYGU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 3.05, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): CN(C)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: HYMKTJILLZRYQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 288.75, ALogP 4.49, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Cc1cc2[nH]c3cccnc3c2c(C)c1O
InChIKey: ISLNUDFCPIKSRK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1cc2c(c(C)c1O)c1ncccc1n2C
InChIKey: HGIQNBUVVTWBSJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 3.05, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O
InChIKey: YADYXCVYLIKQJX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: OXVLEIAERHXYHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.36, ALogP 2.22, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CCOc1cc(OCC)nc(NC(=S)NC(=O)C(c2ccc(Cl)cc2)C(C)C)n1
InChIKey: KEBSUBNRBRTCHK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.97, ALogP 4.18, HBA 6, HBD 2, PSA 85.37, QED 0.6
Compound (SMILES): CC(C)C(C(=O)NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(Cl)cc1
InChIKey: MSTXMICYEIWGFQ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.75, ALogP 4.69, HBA 4, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)n1
InChIKey: PDZWMWIADVKZOV-YVMONPNESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 438.86, ALogP 3.26, HBA 6, HBD 2, PSA 85.37, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1
InChIKey: AAFHHXQPWZUDFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 357.42, ALogP 4.21, HBA 6, HBD 3, PSA 99.08, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1
InChIKey: AFBYNDQCDGJGBD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 4.22, HBA 7, HBD 3, PSA 108.31, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1OC
InChIKey: AMDGRINHHRBMDZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 387.44, ALogP 4.22, HBA 7, HBD 3, PSA 108.31, QED 0.44
Compound (SMILES): COc1cc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC
InChIKey: GICRJTKAQVGUGG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 417.47, ALogP 4.23, HBA 8, HBD 3, PSA 117.54, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: CDLMQSSFJCERSO-XDWAVFMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 45420 nM (pChEMBL 4.340000152587891)
Descriptors: MW 452.41, ALogP 0.96, HBA 11, HBD 0, PSA 140.73, QED 0.32
Compound (SMILES): O=Cc1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: GDJGTLPDNQADLM-HKFRAXQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 34960 nM (pChEMBL 4.460000038146973)
Descriptors: MW 566.56, ALogP 4.91, HBA 9, HBD 0, PSA 114.43, QED 0.16
Compound (SMILES): Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIKey: BJJFDFPYWNZIKB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 396.28, ALogP 5.51, HBA 5, HBD 3, PSA 89.85, QED 0.4
Compound (SMILES): Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(F)cc3)nc2c1
InChIKey: NIUYHJHZOHMWPP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.38, ALogP 4.34, HBA 5, HBD 3, PSA 89.85, QED 0.48
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc1)C(=O)OCC
InChIKey: VMTODJCTVNGYMG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 556.62, ALogP 4.21, HBA 10, HBD 4, PSA 171.55, QED 0.15
Compound (SMILES): COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1
InChIKey: MRWNSJWIGJXVCR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.38, ALogP 4.87, HBA 8, HBD 1, PSA 133.32, QED 0.35
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N/NC(N)=S)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NUPDJVHISIBGPP-YAEWTXORSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 21470 nM (pChEMBL 4.670000076293945)
Descriptors: MW 525.54, ALogP 0.32, HBA 12, HBD 2, PSA 174.07, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N/O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: MFDKLAZZQSOZLC-YFVZQJAQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 467.43, ALogP 0.96, HBA 12, HBD 1, PSA 156.25, QED 0.19
Compound (SMILES): CO/N=C\c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIKey: OXLRMRDQILKNCS-LTYUDXDKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 15090 nM (pChEMBL 4.820000171661377)
Descriptors: MW 481.45, ALogP 1.13, HBA 12, HBD 0, PSA 145.25, QED 0.22
Compound (SMILES): COc1cc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc(OC)c1
InChIKey: FOEFLYHIVQBYGG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.41, ALogP 4.87, HBA 9, HBD 1, PSA 142.55, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC
InChIKey: GZQBZLLREYQXRO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 447.41, ALogP 4.87, HBA 9, HBD 1, PSA 142.55, QED 0.31
Compound (SMILES): COc1cc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc(OC)c1OC
InChIKey: FCYDUGAZFOYVOQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.43, ALogP 4.88, HBA 10, HBD 1, PSA 151.78, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIKey: NUQJDIJEMIQYKK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.25, ALogP 6.16, HBA 7, HBD 1, PSA 124.09, QED 0.28
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1)C(=O)OCC
InChIKey: AJBVCPXPRDVGSG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 616.59, ALogP 4.86, HBA 12, HBD 2, PSA 205.79, QED 0.12
Compound (SMILES): CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: KTHWIOFRFOUANN-ROUUACIJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in Sprague-Dawley rat cerebellum membrane
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 358.52, ALogP 5.44, HBA 3, HBD 2, PSA 49.69, QED 0.69
Compound (SMILES): NC(=S)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: DBGYDWDJCGBBIX-QCOQDYPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 22890 nM (pChEMBL 4.639999866485596)
Descriptors: MW 357.39, ALogP -1.97, HBA 8, HBD 6, PSA 149.79, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(/C=N/O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LHLBYZOFSSUOQJ-XJMPOLSOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 299.28, ALogP -1.33, HBA 8, HBD 5, PSA 131.97, QED 0.26
Compound (SMILES): CO/N=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FNGTXIQGXDOBSN-ZBXJEJADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 313.31, ALogP -1.15, HBA 8, HBD 4, PSA 120.97, QED 0.4