lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(Sc3cnc(N)s3)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: AXYZTKHWNCICNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.52, ALogP 3.65, HBA 9, HBD 1, PSA 92.26, QED 0.47
Compound (SMILES): Cc1ccc2nc(Sc3ncccc3C(=O)O)n(-c3ccccc3)c(=O)c2c1
InChIKey: HWVGKTGDFFYITI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.44, ALogP 3.94, HBA 6, HBD 1, PSA 85.08, QED 0.53
Compound (SMILES): Cc1ccc2nc(Sc3ncccc3C(=O)O)n(Cc3ccccc3)c(=O)c2c1
InChIKey: MOPOBBXCIVODOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.46, ALogP 4, HBA 6, HBD 1, PSA 85.08, QED 0.51
Compound (SMILES): O=C(O)c1cccnc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIKey: QAMCHSJRBYKEFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.85, ALogP 4.28, HBA 6, HBD 1, PSA 85.08, QED 0.51
Compound (SMILES): O=C(O)c1cccnc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1
InChIKey: MZPJXMGRBXPYFX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.88, ALogP 4.34, HBA 6, HBD 1, PSA 85.08, QED 0.48
Compound (SMILES): COc1cc2nc(Sc3ncccc3C(=O)O)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: WCUKZLIYKWSVTR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.46, ALogP 3.65, HBA 8, HBD 1, PSA 103.54, QED 0.46
Compound (SMILES): COc1cc2nc(Sc3ncccc3C(=O)O)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: XLJUZWPRKSZJRJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.49, ALogP 3.71, HBA 8, HBD 1, PSA 103.54, QED 0.43
Compound (SMILES): CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1-c1ccccc1
InChIKey: GIBWYSXPYVRGRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 4.06, HBA 9, HBD 1, PSA 100.1, QED 0.37
Compound (SMILES): CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1
InChIKey: SRFJGASSFFCSJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.56, ALogP 4.12, HBA 9, HBD 1, PSA 100.1, QED 0.35
Compound (SMILES): CCOC(=O)c1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIKey: PBKYSFABNCXCRL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.95, ALogP 4.41, HBA 9, HBD 1, PSA 100.1, QED 0.35
Compound (SMILES): CCOC(=O)c1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1
InChIKey: BIJLCFMIKYQEBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.98, ALogP 4.46, HBA 9, HBD 1, PSA 100.1, QED 0.33
Compound (SMILES): CCOC(=O)c1nc(N)sc1Sc1nc2cc(OC)c(OC)cc2c(=O)n1-c1ccccc1
InChIKey: ONXHLHQJGISYDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.56, ALogP 3.77, HBA 11, HBD 1, PSA 118.56, QED 0.31
Compound (SMILES): CCOC(=O)c1nc(N)sc1Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccccc1
InChIKey: GDXXUHGTFHHIGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.59, ALogP 3.83, HBA 11, HBD 1, PSA 118.56, QED 0.29
Compound (SMILES): Cc1ccc2nc(Sc3cc([N+](=O)[O-])ccc3C(=O)O)n(-c3ccccc3)c(=O)c2c1
InChIKey: NBNOPWBYFTZEGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 4.45, HBA 7, HBD 1, PSA 115.33, QED 0.28
Compound (SMILES): Cc1ccc2nc(Sc3cc([N+](=O)[O-])ccc3C(=O)O)n(Cc3ccccc3)c(=O)c2c1
InChIKey: XYVZQXCDNSZWBC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.47, ALogP 4.51, HBA 7, HBD 1, PSA 115.33, QED 0.26
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])cc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1
InChIKey: MMFRNSZCHVICGH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.86, ALogP 4.8, HBA 7, HBD 1, PSA 115.33, QED 0.26
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])cc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1
InChIKey: TZQWJPPDVZTHKU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.89, ALogP 4.86, HBA 7, HBD 1, PSA 115.33, QED 0.24
Compound (SMILES): COc1cc2nc(Sc3cc([N+](=O)[O-])ccc3C(=O)O)n(-c3ccccc3)c(=O)c2cc1OC
InChIKey: BLRLDYSSWDTDOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.47, ALogP 4.16, HBA 9, HBD 1, PSA 133.79, QED 0.24
Compound (SMILES): COc1cc2nc(Sc3cc([N+](=O)[O-])ccc3C(=O)O)n(Cc3ccccc3)c(=O)c2cc1OC
InChIKey: BHHYPCRVXWRUHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 493.5, ALogP 4.22, HBA 9, HBD 1, PSA 133.79, QED 0.22
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@@H](OCO)CC1
InChIKey: FWRJSVJUWJBVFB-BETUJISGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 370.41, ALogP 1.52, HBA 8, HBD 3, PSA 131.94, QED 0.59
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1
InChIKey: PCBMOVJBHYZWMB-OKILXGFUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 412.45, ALogP 1.6, HBA 10, HBD 2, PSA 138.27, QED 0.6
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cc1F
InChIKey: SAQMYGKYGQDHJG-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 429.45, ALogP 2.34, HBA 9, HBD 2, PSA 125.38, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@@H](OCO)CC3)c2=O)cn1
InChIKey: XYDOOSSZZGUDEI-GASCZTMLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 411.46, ALogP 2.2, HBA 9, HBD 2, PSA 125.38, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(=O)O)CC3)c2=O)cn1
InChIKey: FYGAMXOBXPHZMN-SHTZXODSSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.47, ALogP 2.34, HBA 9, HBD 2, PSA 142.45, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)C(=O)NO
InChIKey: APHIZXOEVKXBRH-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 22460 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.29, ALogP 1.03, HBA 6, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(Cl)ccc21)NO
InChIKey: LMBTVUVKFKACKZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 298.68, ALogP 0.39, HBA 5, HBD 2, PSA 88.1, QED 0.61
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(F)ccc21)NO
InChIKey: OTTUBZGGNGSHKW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 282.23, ALogP -0.12, HBA 5, HBD 2, PSA 88.1, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)C1(OCCO1)C(=O)N2CC(=O)NO
InChIKey: CAPMRQMDNLWFGQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.26, ALogP 0.05, HBA 5, HBD 2, PSA 88.1, QED 0.59
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21)NO
InChIKey: SGZSOPBBMURBDE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.71, ALogP 0.78, HBA 5, HBD 2, PSA 88.1, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2cc(F)ccc21)NO
InChIKey: ZRZSKQQTDOUDEB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 97490 nM (pChEMBL 4.010000228881836)
Descriptors: MW 296.25, ALogP 0.27, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): O=C(CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)NO
InChIKey: HUWXZVUKEYDYCI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 19660 nM (pChEMBL 4.710000038146973)
Descriptors: MW 357.16, ALogP 0.89, HBA 5, HBD 2, PSA 88.1, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2CC(=O)NO
InChIKey: HDKKUVJORWQXFB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 292.29, ALogP 0.44, HBA 5, HBD 2, PSA 88.1, QED 0.61
Compound (SMILES): O=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)NO
InChIKey: OGOXMPUDPIQAAM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.74, ALogP 1.17, HBA 5, HBD 2, PSA 88.1, QED 0.63
Compound (SMILES): O=C(CN1C(=O)C2(OCCCCO2)c2cc(F)ccc21)NO
InChIKey: HDFXHHAPPATYFT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 15160 nM (pChEMBL 4.820000171661377)
Descriptors: MW 310.28, ALogP 0.66, HBA 5, HBD 2, PSA 88.1, QED 0.62
Compound (SMILES): O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)NO
InChIKey: WHVKYVLUGPYCPC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.19, ALogP 1.28, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): O=C(CNC(=O)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIKey: QZYGMPQOCGTULX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 400.19, ALogP -0.38, HBA 6, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: RGNATYXHRAXZIJ-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsome aminopeptidase-N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 26380 nM (pChEMBL 4.579999923706055)
Descriptors: MW 490.31, ALogP 1.23, HBA 6, HBD 3, PSA 117.2, QED 0.41
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CCC(=O)O)c(C=O)c1O
InChIKey: UWCDFHGYLDKCRS-FMQUCBEESA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 20 mins prior to ATP-induction by two-electrode voltage clamp assay
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.32, ALogP 3.04, HBA 7, HBD 3, PSA 149.51, QED 0.51
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CCC(=O)O)c(C=O)c1O
InChIKey: DRLAZBVZFMPCLR-VHEBQXMUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 20 mins prior to ATP-induction by two-electrode voltage clamp assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.44, ALogP 1.83, HBA 10, HBD 4, PSA 220.95, QED 0.25
Compound (SMILES): CCn1cc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)cn1
InChIKey: VFFSAQXTKFQKMB-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.42, ALogP 0.94, HBA 7, HBD 2, PSA 132.59, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: ZAWMNWJJILKGIJ-GFCCVEGCSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.91, ALogP 2.87, HBA 6, HBD 2, PSA 119.7, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CBAQRGUWFGLMKB-LLVKDONJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 (unknown origin) by ligand displacement assay
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4ccc(Cl)cc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: VBBBMVLVNAZHSI-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.9, ALogP 2.27, HBA 7, HBD 2, PSA 132.59, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4ccccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: VSHIAPVCBLJCQM-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.46, ALogP 1.61, HBA 7, HBD 2, PSA 132.59, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: AGTYRXOJPORGGM-LLVKDONJSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 446.45, ALogP 1.75, HBA 7, HBD 2, PSA 132.59, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(C#N)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: PVVVYOIGLMKRJI-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.47, ALogP 1.48, HBA 8, HBD 2, PSA 156.38, QED 0.47
Compound (SMILES): COc1ccc2c(-c3cnc4[nH]cc(C(=O)N[C@H](C)C(=O)N5CC(C#N)C5)c4n3)nn(C)c2c1
InChIKey: MJJPFIFLAMTXHQ-GFCCVEGCSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.48, ALogP 1.62, HBA 8, HBD 2, PSA 141.82, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(C5CC5)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: RPGXZHSALRKUKG-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.52, ALogP 2.49, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(C(C)(C)C)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: VJDMSRHUHZQUNZ-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 484.56, ALogP 2.91, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: IEMUTVIQLOVPKB-SNVBAGLBSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.89, ALogP 2.4, HBA 7, HBD 2, PSA 132.59, QED 0.46
Compound (SMILES): CC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: CKJIHNYDJSGBTB-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 476.93, ALogP 2.66, HBA 7, HBD 2, PSA 132.59, QED 0.45
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C4CC4)c3n2)c2ccc(Cl)cc21
InChIKey: FTIQSPABOXACSR-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 488.94, ALogP 2.66, HBA 7, HBD 2, PSA 132.59, QED 0.44
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C(C)(C)C)c3n2)c2ccc(Cl)cc21
InChIKey: TZFRKKJNAGWGGT-NRFANRHFSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 504.98, ALogP 3.29, HBA 7, HBD 2, PSA 132.59, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-n3ncc4cc(Cl)ccc43)nc12)C(=O)N1CC(C#N)C1
InChIKey: CHHLXGOWLAGVTK-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.87, ALogP 2.05, HBA 7, HBD 2, PSA 132.59, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)ccc34)nc12)C(=O)N1CC(C#N)C1
InChIKey: UHJVSLVHPVNWQN-LLVKDONJSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.42, ALogP 1.51, HBA 7, HBD 2, PSA 132.07, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3ncn4cc(F)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIKey: XVOQZCVSDBIDJD-SNVBAGLBSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.41, ALogP 1.65, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cnc4cc(Cl)ccn34)nc12)C(=O)N1CC(C#N)C1
InChIKey: YVEQDFBWROHLBY-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by filtration assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.87, ALogP 2.03, HBA 7, HBD 2, PSA 132.07, QED 0.49
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1.Cl
InChIKey: BGHGHCBEKNPQLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in CHO cells using [14C]-phenethylamine as substrate after 1 hr by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.61, ALogP 3.19, HBA 6, HBD 4, PSA 138.03, QED 0.29
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(C)(=O)=O)cc2)s1
InChIKey: KGHOAUPVYIZJSU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.61, ALogP 3.19, HBA 6, HBD 4, PSA 138.03, QED 0.29
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2cccc(S(C)(=O)=O)c2)s1
InChIKey: XOLIYIHOJKFTOB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.61, ALogP 3.19, HBA 6, HBD 4, PSA 138.03, QED 0.29
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccccc2)s1.Cl
InChIKey: JQKRSKBTGHOZHI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.52, ALogP 3.78, HBA 4, HBD 4, PSA 103.89, QED 0.36
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(CCc2ccc(S(C)(=O)=O)cc2)s1.Cl
InChIKey: XWQBKPKNBLQEEP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 485.64, ALogP 3.38, HBA 6, HBD 4, PSA 138.03, QED 0.27
Compound (SMILES): COC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1.Cl
InChIKey: HMSKDVCROBBOSX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.55, ALogP 3.57, HBA 6, HBD 4, PSA 130.19, QED 0.24
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(N)(=O)=O)cc2)s1.Cl
InChIKey: SWROQLKQUYQHOP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.6, ALogP 2.43, HBA 6, HBD 5, PSA 164.05, QED 0.25
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1.Cl
InChIKey: YUPZGEYJHYOBRQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.65, ALogP 3.03, HBA 6, HBD 4, PSA 141.27, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)n1
InChIKey: WWKRAFMFFKHIMZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 3.04, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(CCc2ccc(NC(=N)N)cc2)n1.Cl
InChIKey: OLOPNOSYGBFPHE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 440.53, ALogP 2.46, HBA 6, HBD 4, PSA 142.96, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.Cl
InChIKey: DBGXSSXXQZXHGL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 457.58, ALogP 3.26, HBA 6, HBD 4, PSA 138.03, QED 0.32
Compound (SMILES): CSc1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1
InChIKey: QZWCQFQXWRKWTD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substrate incubated for 30 mins prior to substrate addition measured after 1 hr by scintillation counting analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 439.61, ALogP 4.5, HBA 5, HBD 4, PSA 103.89, QED 0.23
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Cn3ccc4ccccc43)cc2)n1
InChIKey: SHPFKJYIYHDRMU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 346.39, ALogP 2.87, HBA 6, HBD 0, PSA 68.84, QED 0.57
Compound (SMILES): CC(=O)c1cc(C)n(-c2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1C
InChIKey: YKHLUXFIHCXYOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.4, ALogP 2.48, HBA 7, HBD 0, PSA 85.91, QED 0.68
Compound (SMILES): Cc1cc(C(=O)c2ccccc2)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: VIWVQVMMQFIHKV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.47, ALogP 3.51, HBA 7, HBD 0, PSA 85.91, QED 0.48
Compound (SMILES): Cc1cc(C(=O)C(C)(C)C)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: RANAMAYHODRNSY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.48, ALogP 3.51, HBA 7, HBD 0, PSA 85.91, QED 0.63
Compound (SMILES): CCCCCC(=O)c1cc(C)n(-c2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1C
InChIKey: CEYJLVMWOIGWQC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.51, ALogP 4.04, HBA 7, HBD 0, PSA 85.91, QED 0.43
Compound (SMILES): Cc1cc(C(=O)c2ccc(-c3ccccc3)cc2)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: LAMRWNPESOFMFE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.57, ALogP 5.18, HBA 7, HBD 0, PSA 85.91, QED 0.32
Compound (SMILES): CCN(CC)C(=O)n1nnc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: GMSFPHDTZALADB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.38, ALogP 3.44, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC(C)N(C(=O)n1nnc(-c2ccc(Oc3ccccc3)cc2)n1)C(C)C
InChIKey: ILOUJXHBYRSJHF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 4.22, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): O=C1C=CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIKey: HMKSWLPMZGRQRY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 279.3, ALogP 2.9, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Oc2ccccc2)cc1
InChIKey: VAYJAEOCYWSGBB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.27, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(Oc2ccccc2)cc1
InChIKey: DVTFOUNGCJJHLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 323.36, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(Oc3ccccc3)cc2)n1
InChIKey: AVDFZLFJWQWETE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.36, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1-c1ccc(Oc2ccccc2)cc1
InChIKey: VNYFDQCFJZXXIE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.33, ALogP 2.66, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: QVDHPSYKBHTKDV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.33, ALogP 2.66, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: LWFJUMVZONNYEB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 327.32, ALogP 2.8, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: DMGQNYGWEDSUQG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.77, ALogP 3.32, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: GIHRXZIOYXHBBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.36, ALogP 2.97, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: AUFQROVGLPCMPI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.36, ALogP 2.67, HBA 7, HBD 0, PSA 82.37, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3cccc(F)c3)cc2)n1
InChIKey: KRVUBWXVRJGXSU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.32, ALogP 2.8, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3cccc(Cl)c3)cc2)n1
InChIKey: OHJVBINBXORPHJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.77, ALogP 3.32, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1cccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: ZMEUVTPLLWLBNJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.36, ALogP 2.97, HBA 6, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): COc1cccc(Oc2ccc(-c3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: LIBYSUXNVGMPCY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.36, ALogP 2.67, HBA 7, HBD 0, PSA 82.37, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: MINUVUIMPAMGNG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.22, ALogP 3.97, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(-n3cccc3)cc2)n1
InChIKey: SXKHTHYCJHEGLV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.31, ALogP 1.66, HBA 6, HBD 0, PSA 68.84, QED 0.72
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: IOHQEWJUXVBZPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.36, ALogP 2.28, HBA 6, HBD 0, PSA 68.84, QED 0.73
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(-n3cccn3)cc2)n1
InChIKey: QPSOLDQZJQPFTN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 283.3, ALogP 1.06, HBA 7, HBD 0, PSA 81.73, QED 0.7
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(-n3ccc4ccccc43)cc2)n1
InChIKey: BZGKYCIBQKTPBJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 332.37, ALogP 2.81, HBA 6, HBD 0, PSA 68.84, QED 0.57
Compound (SMILES): CN(C)C(=O)n1nnc(-c2ccc(Cn3cccc3)cc2)n1
InChIKey: GCXPELCTAJNMKD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.33, ALogP 1.72, HBA 6, HBD 0, PSA 68.84, QED 0.74
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(-c2nnn(C(=O)N(C)C)n2)cc1
InChIKey: ZYSLHCQKVJHFIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide conversion to 4-pyren-1-ylbutanoic acid preincubated for 10 mins measured after 45 mins by HPLC analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.39, ALogP 2.34, HBA 6, HBD 0, PSA 68.84, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: PLJMQXCJAOTORD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: FKGXDNDHTBWNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 321.36, ALogP 1.59, HBA 4, HBD 3, PSA 110.52, QED 0.78