lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(-c4coc(CN5CCN(C)CC5)c4)cc23)c(Cl)cc1Cl
InChIKey: VSCIYMHHGNMWPE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.44, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCOCC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UOCJWOPVMGCOOS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.42, ALogP 6.27, HBA 8, HBD 1, PSA 92.78, QED 0.29
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCCc2ccccc21)C(F)(F)F
InChIKey: XJFMATJFYVPYBR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.47, ALogP 5.25, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc2ccccc21)C(F)(F)F
InChIKey: JJSZJRHRVRGDNH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): O=C1c2ccccc2COc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: JELAHDQPMBHMAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.32, ALogP 4.83, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XHRFFDAZHQMDPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against Abl kinase
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 497.38, ALogP 6.5, HBA 7, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc(=O)c2ccccc21)C(F)(F)F
InChIKey: UBLZPYJRNVSHFM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F
InChIKey: AKVKAFLTKMIROA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F
InChIKey: QHSJNOYFBNQNIZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1
InChIKey: LCTFQUGGLDHXTH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.42, ALogP 4.66, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1O
InChIKey: KJOQLFMPAVEWLJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.42, ALogP 4.37, HBA 4, HBD 2, PSA 62.46, QED 0.66
Compound (SMILES): Cc1ccccc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: ZREYWBOITVVPOZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.44, ALogP 4.97, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)cc21
InChIKey: KODFUVBIVXFWPF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 1031.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 484.52, ALogP 4.19, HBA 10, HBD 2, PSA 137.22, QED 0.35
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): O=C(CNO)Cc1cn(C(=O)OCc2ccccc2)c2ccc(Br)cc12
InChIKey: CAIPZMOYYGITFD-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.26, ALogP 3.68, HBA 6, HBD 2, PSA 80.56, QED 0.6
Compound (SMILES): Cc1c(CN(O)C=O)c2cc(Br)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: UPUODVIDQQFXIE-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.29, ALogP 3.3, HBA 5, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccco1
InChIKey: ARCZLNANDQWPNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human A3R expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 299.32, ALogP 1.24, HBA 7, HBD 2, PSA 142.72, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)NC(CC(=O)NO)Cc1ccccc1
InChIKey: AAPJLBRICCNLJH-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of PDF1B
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 294.35, ALogP 2.02, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)CC(=O)N1
InChIKey: XLCGNRUTBJTNGH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.38, ALogP 3.22, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: PDSGDBHQLRAVID-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.39, ALogP 4.1, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): N#Cc1cccnc1N1CCN(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: LTTIAASWMSZBDG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.51, ALogP 2.02, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NC1C2CC3CC(C2)CC1C3
InChIKey: DCNCPYLJHYTVBO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.95, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)c(Cl)c2)CC(=O)N1
InChIKey: RHTXWIKPNGROHZ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant assessed as decrease in phosphorylation of tubulin after 5 mins by SDS-PAGE analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 415.28, ALogP 4.39, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc3ccccc3c2)CC(=O)N1
InChIKey: ODLNBFNBEPOFNC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant assessed as decrease in phosphorylation of tubulin after 5 mins by SDS-PAGE analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.45, ALogP 4.23, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC(C2)CC1C3
InChIKey: VYMYQEBDEJHMBR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.5, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC(C2)CC1(O)C3
InChIKey: HDLZHQFBHVJHLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: HKWUUOHQLQALHL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 428.41, ALogP 4.41, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: JOZIUFZJCBEIGY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OLIIUAHHAZEXEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Affinity Phenotypic Cellular interaction (Western Blot (phosphorylation of MYPT at Thr850 in HEK293 cells)) EUB0000134b ROCK2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)c3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OYNBTBJATZVIGH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant assessed as decrease in phosphorylation of tubulin after 5 mins by SDS-PAGE analysis
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 448.83, ALogP 4.75, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CO[C@]12CC3C[C@](O)(CC(C1)C3NC(=O)C(C)(C)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2
InChIKey: USFMKLHCABIQLE-KSWOQKCUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.57, ALogP 2.83, HBA 6, HBD 2, PSA 77.93, QED 0.65
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-AZXBVUDKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QTLNSFMROWVHJU-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.55, ALogP 3.06, HBA 5, HBD 2, PSA 68.7, QED 0.71
Compound (SMILES): CO[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIKey: RHLWLLOOQKGFSE-JVFDUJBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.55, ALogP 3.32, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@@]3(O)CC1C[C@@](F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: UNJXSHLBIKAOCS-SVYDNSTASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.51, ALogP 2.76, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GRTKULGZKVKGDY-SVYDNSTASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 468.52, ALogP 1.78, HBA 6, HBD 3, PSA 88.93, QED 0.62
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GWLIXGZMSITJSQ-PRKLCYHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.55, ALogP 2.17, HBA 6, HBD 3, PSA 88.93, QED 0.61
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: UNJXSHLBIKAOCS-RXXJQVMPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 470.51, ALogP 2.76, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YCPHGDKLMMKHEC-FRWGEJJCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.39, ALogP 1.93, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12
InChIKey: XAPRFLSJBSXESP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHOD expressed in Escherichia coli
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 265.27, ALogP 3.31, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12
InChIKey: OXHYIGFIYVMDLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 375.81, ALogP 5.63, HBA 3, HBD 2, PSA 70.42, QED 0.49
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C
InChIKey: BVCMDMYFMGSYTP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.77, ALogP 4.58, HBA 3, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CCOC(=O)C(=CNc1ccc2sc3ccccc3c2c1)C(=O)OCC
InChIKey: CRRPBVYHMALQSC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 29570 nM (pChEMBL 4.53000020980835)
Descriptors: MW 369.44, ALogP 4.48, HBA 6, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): CCOC(=O)/C(C#N)=C\Nc1ccc2c(c1)c1ccccc1n2CC
InChIKey: DGFZZKPJMPISQU-YPKPFQOOSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.39, ALogP 4.2, HBA 5, HBD 1, PSA 67.05, QED 0.43
Compound (SMILES): Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIKey: NKIJNFMSYDSAJK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.15, ALogP 4.46, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIKey: VMEGFMNVSYVVOM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.45, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CCOC(=O)C(=CNc1ccc2[nH]ncc2c1)C(=O)OCC
InChIKey: GKXNONPLTPYLCW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 303.32, ALogP 1.98, HBA 6, HBD 2, PSA 93.31, QED 0.37
Compound (SMILES): CCOC(=O)C(=CNc1ccc(C)cc1)C(=O)OCC
InChIKey: TVEBMBQJMJKSKC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 277.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): CCOC(=O)C(=CNc1ccccc1C)C(=O)OCC
InChIKey: ZRZMZJLFPGQKKY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.32, ALogP 2.42, HBA 5, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C\Nc1cccc(-c2ccccc2)c1
InChIKey: RHZLPWXPGLGMLM-SSZFMOIBSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 292.34, ALogP 3.74, HBA 4, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): CCOC(=O)C(=CNc1cccc(-c2ccccc2)c1)C(=O)OCC
InChIKey: OIXUYKLSAZTIDZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.78, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1
InChIKey: QDOYRUBXBHREAH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of recombinant Plasmodium falciparum DHODH
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.22, ALogP 5.16, HBA 1, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): C[C@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC[C@@H](F)C1
InChIKey: ZFNDDTOHDPHZON-CRGRXCIBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.41, ALogP 1.47, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): C[C@@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC[C@@H](F)C1
InChIKey: ZFNDDTOHDPHZON-IXXSQMGDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.41, ALogP 1.47, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: FVAAQSUEOKFSPP-ZYLBBPIUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.52, ALogP 5.76, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC(Oc2ccccc2F)C1
InChIKey: XNSQYEZFDGACIR-CXAITDPASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 388.48, ALogP 2.33, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCc2ccc3c(c2CC1)OCO3
InChIKey: BPEXEDGEGUHCBA-WDOFSTQFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.53, ALogP 2.26, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): C[C@@H](C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-BXNVBKHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): CC(C)(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DLVMQSXQUZPAKP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Clc1ccc(C(CC2CCCC2)C2CCCCN2)cc1
InChIKey: IHBJHYKTBCSULK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.87, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C(CC2CCCCC2)C2CCCCN2)cc1
InChIKey: ZTZXXNVAKZPHBL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.89, ALogP 5.54, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1CCC1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: FVIJIRCHSMDMJH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.59, ALogP 2.7, HBA 9, HBD 1, PSA 94.16, QED 0.46
Compound (SMILES): COc1cccc(C(CC(C)C)C2CCCCN2)c1
InChIKey: ZBCBLJHLBKPDBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)CC(c1ccc(C(C)C)cc1)C1CCCCN1
InChIKey: OYPZJIHQZRPSNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.46, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: IYNBYQDXVFMDGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 217.31, ALogP 2.5, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Oc3cccc4ccccc34)sc21
InChIKey: KGGUBHJOEDSZBC-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493.59, ALogP 3.57, HBA 8, HBD 1, PSA 93.77, QED 0.46
Compound (SMILES): CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: CMLJYPLKIKPWDF-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 488.4, ALogP 2.91, HBA 9, HBD 0, PSA 91.36, QED 0.5
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: DJLLHNLJLSEKHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: BMRJUXFHOOHDBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 223.75, ALogP 3.59, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccnc4ccccc34)sc21
InChIKey: FOUGTHXAKKBTGL-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.57, ALogP 2.31, HBA 9, HBD 1, PSA 106.66, QED 0.46
Compound (SMILES): Clc1ccc(C(Cc2ccccc2)C2CCCCN2)cc1
InChIKey: SOCRIYWOGGANHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.85, ALogP 4.81, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
InChIKey: QUVNADBNAUIISW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.87, ALogP 5.2, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(CCCc2ccccc2)C2CCCCN2)cc1
InChIKey: FZAYBHQQLZFDLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.9, ALogP 5.59, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3ccccc3C(F)(F)F)sc21
InChIKey: GOSZMIDOMHVHDD-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 511.52, ALogP 2.78, HBA 8, HBD 1, PSA 93.77, QED 0.57
Compound (SMILES): CCC(CC)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ISSWMAXVWUPHQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C(C2CCCC2)C2CCCCN2)cc1
InChIKey: ZHNMSSREJSABQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 277.84, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)CC(c1cccc(Cl)c1)C1CCCCN1
InChIKey: BRQZSYKMAXVFLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(Cc3c[nH]c4ncccc34)sc21
InChIKey: HMICMRQBKBXVSC-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 483.55, ALogP 1.63, HBA 9, HBD 2, PSA 122.45, QED 0.44
Compound (SMILES): CNc1nc2ccccc2n1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: RBMGZPYCDQPSLS-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 512.59, ALogP 1.61, HBA 11, HBD 2, PSA 123.62, QED 0.4
Compound (SMILES): CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: CJUVIUZOUUBMJB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 237.77, ALogP 3.98, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: OICPVJMMZDEJMO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 251.8, ALogP 4.37, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)C(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: SSUIQPFKMQJHGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 251.8, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: ZYPXTTXHMBCKFT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 265.83, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccc(F)cc34)sc21
InChIKey: OZYYOJGDGOAPBJ-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.59, ALogP 2.9, HBA 8, HBD 1, PSA 97.43, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ISIVOJWVBJIOFM-ZDUSSCGKSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human SNU-398 cells assessed as inhibition of radioactive lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.54, ALogP 1.1, HBA 9, HBD 2, PSA 122.45, QED 0.59
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: MXBQNIQYUCTYND-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 300.27, ALogP 5.27, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
InChIKey: FRKGVKAPAMAQSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.3, ALogP 5.61, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccc(C(CC(C)C)C2CCCCN2)cc1
InChIKey: HWQHDSKQNMHWMT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.41, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: JUKMAYKVHWKRKY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: USGRALLMTYXJMV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 286.25, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCCCC(c1ccc(Cl)c(Cl)c1)C1CCCCN1
InChIKey: CCEQAXVCJWOVQY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 300.27, ALogP 5.41, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)CC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: UWHKVOABKKOHHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 265.83, ALogP 4.61, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCCCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: PAZWPXLTYQROKI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 279.86, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)CCC(c1ccc(Cl)cc1)C1CCCCN1
InChIKey: XANSRGJYZPYJFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 279.86, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WIFQKCYURCBVNC-CVXDAYKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.41, ALogP -1.27, HBA 11, HBD 5, PSA 176.41, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DNDONDMNEQXUBC-HBGPKNEHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP levels
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 417.38, ALogP -1.07, HBA 11, HBD 5, PSA 176.66, QED 0.31
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-YAMJKISESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-KKSWQRHZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FEOAQCGOOODCEB-RXFVQNAMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KYWMQIRORZGHDH-QOIWPSRPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1032.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: STEAMACHIRWBBH-LDRAPDDUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1132.29
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NXHWDEQNHXTHJU-KDWYPSCJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1032.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SDJPEEZPMPFEON-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at human CCK1 receptor expressed in HEK293 cells assessed as level of [3H]inositol produced relative to control
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1144.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(Br)o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PHIWKNTWYPRCIC-HBGPKNEHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 496.28, ALogP -0.31, HBA 11, HBD 5, PSA 176.66, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)o4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RWTMPPMBCQQZDS-CVXDAYKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.41, ALogP -0.76, HBA 11, HBD 5, PSA 176.66, QED 0.31
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3Cl)nnc1-2
InChIKey: CEMQXLVYSIOKKQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.88, ALogP 4.7, HBA 5, HBD 0, PSA 48.53, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4nc([N+](=O)[O-])cn4C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZZHJUEORHRSICM-VZVWNTEVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.41, ALogP -2.02, HBA 14, HBD 5, PSA 224.48, QED 0.18
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)s4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JYAGDMDKAMZIDG-CVXDAYKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.48, ALogP -0.29, HBA 11, HBD 5, PSA 163.52, QED 0.32
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccc(OC)c3)nnc1-2
InChIKey: RIUWGLZQTGMKRH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.47, ALogP 4.05, HBA 6, HBD 0, PSA 57.76, QED 0.7
Compound (SMILES): CCc1nn(C2CCCC2)c2c1CCn1c-2nnc1C(C)(C)C
InChIKey: PHIVEUQACADDGU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human recombinant PDE4C
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.45, ALogP 3.67, HBA 5, HBD 0, PSA 48.53, QED 0.85
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: LHBZWRVXNSFSKQ-CVXDAYKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.87, ALogP -0.01, HBA 10, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccco4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFPSZIXWSYGGAH-QUIZZNFMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.83, ALogP -0.42, HBA 11, HBD 5, PSA 176.66, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)s4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BQVUMSDCPMEXQG-HBGPKNEHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.92, ALogP 0.36, HBA 11, HBD 5, PSA 163.52, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)Cc4cccs4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: MXNGBNYQJCQGEV-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.92, ALogP -0.02, HBA 11, HBD 5, PSA 163.52, QED 0.23