lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCC(O)CN2CCOCC2)nc(-c2ccccc2)n1
InChIKey: XRTBNZJWLDSBNG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 329.4, ALogP 1.52, HBA 6, HBD 1, PSA 67.71, QED 0.87
Compound (SMILES): Cc1cc(OCCCN2CCCCC2)nc(-c2ccccc2)n1
InChIKey: XSLUOMMVKVCDSG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 311.43, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): Cc1cc(OCCCN2CCC(C)CC2)nc(-c2ccccc2)n1
InChIKey: QPVMNTXKEPCQRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 325.46, ALogP 3.95, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): Cc1cc(OCCCN2CC(C)CC(C)C2)nc(-c2ccccc2)n1
InChIKey: IYMJEFOSJKFKDF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.48, ALogP 4.2, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): Cc1cc(OCCCN2C(C)(C)CCCC2(C)C)nc(-c2ccccc2)n1
InChIKey: BUBZNVDCGJNOPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.54, ALogP 5.26, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): Cc1cc(OCCCN2CCC(O)CC2)nc(-c2ccccc2)n1
InChIKey: LHYWXVCFLPHBKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 327.43, ALogP 2.68, HBA 5, HBD 1, PSA 58.48, QED 0.83
Compound (SMILES): Cc1cc(OCCCN2CCC(=O)CC2)nc(-c2ccccc2)n1
InChIKey: ZWKHXGYCFUWXCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 325.41, ALogP 2.89, HBA 5, HBD 0, PSA 55.32, QED 0.76
Compound (SMILES): Cc1cc(OCCCN2CCNCC2)nc(-c2ccccc2)n1
InChIKey: PTCKEBZMDRYVJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.42, ALogP 2.13, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): Cc1cc(OCCCN2CCN(C)CC2)nc(-c2ccccc2)n1
InChIKey: LLNGMTNIHNMDBQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.44, ALogP 2.47, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): CCN1CCN(CCCOc2cc(C)nc(-c3ccccc3)n2)CC1
InChIKey: XZCVRXCJHVELHO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 340.47, ALogP 2.86, HBA 5, HBD 0, PSA 41.49, QED 0.73
Compound (SMILES): Cc1cc(OCCCN2CCCN(C)CC2)nc(-c2ccccc2)n1
InChIKey: WPCZIUFPITVLJB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 340.47, ALogP 2.86, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Cc1cc(OCCCN2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccccc2)n1
InChIKey: OBLKYJJWRQKMQM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.53, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.67
Compound (SMILES): Cc1cc(OCCCN2CCN(c3ccccc3)CC2)nc(-c2ccccc2)n1
InChIKey: HKHYBCGUJHZCDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 388.51, ALogP 4.04, HBA 5, HBD 0, PSA 41.49, QED 0.57
Compound (SMILES): Cc1cc(OCCCN2CCCC2)nc(-c2ccccc2)n1
InChIKey: IIRXGWFDMCPRBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 297.4, ALogP 3.32, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Cc1cc(OCCCN(C)C)nc(-c2ccccc2)n1
InChIKey: HMQTYWAJZQBKLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 271.36, ALogP 2.78, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CCN(CC)CCCOc1cc(C)nc(-c2ccccc2)n1
InChIKey: GGJDNJRTVBXIJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in Dunkin Hartley guinea pig brain membranes after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 299.42, ALogP 3.56, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QXQNRSUOYNMXDL-GNFDWLABSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose substrate incubated for 10 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 163.17, ALogP -2.84, HBA 5, HBD 5, PSA 106.94, QED 0.26
Compound (SMILES): N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QXQNRSUOYNMXDL-PQMKYFCFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose substrate incubated for 10 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 163.17, ALogP -2.84, HBA 5, HBD 5, PSA 106.94, QED 0.26
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)C[C@H](N[C@H]2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIKey: IIWPHLCPSYLIHC-LMOQYUSOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose substrate incubated for 10 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.32, ALogP -4.99, HBA 9, HBD 9, PSA 173.87, QED 0.24
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)C[C@H](N[C@H]2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIKey: IIWPHLCPSYLIHC-ZJYGFVNNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose substrate incubated for 10 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.32, ALogP -4.99, HBA 9, HBD 9, PSA 173.87, QED 0.24
Compound (SMILES): Cn1ccc2c(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)ccnc21
InChIKey: UEZNKBMUHAOFPO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.52, ALogP 2.76, HBA 5, HBD 3, PSA 82.42, QED 0.59
Compound (SMILES): Cn1ccc2nccc(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)c21
InChIKey: ZDNRPPYDRCNTNT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 407.52, ALogP 2.76, HBA 5, HBD 3, PSA 82.42, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2cnn(C)c2n1
InChIKey: FKVKKUVGZUOHIO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.53, ALogP 2.47, HBA 6, HBD 3, PSA 95.31, QED 0.57
Compound (SMILES): Cn1cnc2c(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)ccnc21
InChIKey: MBCIMJULLINMDG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 408.51, ALogP 2.16, HBA 6, HBD 3, PSA 95.31, QED 0.58
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2ccoc12
InChIKey: WFDUJPPYGZNMDX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.48, ALogP 3.02, HBA 5, HBD 3, PSA 90.63, QED 0.6
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2ccsc12
InChIKey: JYLZXCANLOSNPC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.54, ALogP 3.49, HBA 5, HBD 3, PSA 77.49, QED 0.58
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2sccc12
InChIKey: LMEMKODWSUDKDV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.54, ALogP 3.49, HBA 5, HBD 3, PSA 77.49, QED 0.58
Compound (SMILES): Cc1cc2nccc(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)c2s1
InChIKey: YMXWZCOKMKIXFG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.57, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2c(Br)csc12
InChIKey: FAIMTXULCHXHME-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 489.44, ALogP 4.25, HBA 5, HBD 3, PSA 77.49, QED 0.48
Compound (SMILES): Cc1csc2c(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)ccnc12
InChIKey: ZDAMMJRLYKBLJC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 424.57, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2sccc2n1
InChIKey: DHPIFMNXORGQBU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.57, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): CCc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2sccc2n1
InChIKey: TWUBDXFVCTXQSQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.6, ALogP 4.05, HBA 5, HBD 3, PSA 77.49, QED 0.52
Compound (SMILES): Cc1ccccc1CC1(O)CCN(CCNC(=O)Nc2ccnc3ccsc23)CC1
InChIKey: XCQZFTGUWLMEEK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.57, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): Cc1cccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)c1
InChIKey: CTOQRKGSJCPPJY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.57, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)cc1
InChIKey: VIZQDUDWNGSXCI-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 424.57, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2ccccc2Br)CC1)Nc1ccnc2ccsc12
InChIKey: JHLFMNNSLLFBLU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.44, ALogP 4.25, HBA 5, HBD 3, PSA 77.49, QED 0.48
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2cccc(Br)c2)CC1)Nc1ccnc2ccsc12
InChIKey: GBPHEHMNTSKASN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of europium-labeled urotensin-II from human urotensin-2 receptor expressed in HEK293 cells by TRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.44, ALogP 4.25, HBA 5, HBD 3, PSA 77.49, QED 0.48
Compound (SMILES): O=C(NCCN1CCC(O)(Cc2ccc(F)cc2)CC1)Nc1ccnc2ccsc12
InChIKey: KYWALWWZQPDFMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clam assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.53, ALogP 3.63, HBA 5, HBD 3, PSA 77.49, QED 0.56
Compound (SMILES): O=C(CC(Sc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: UTDWHKHTQVYLAL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-bid from human recombinant N-terminal His-tagged Bcl-xL (1 to 209) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.94, ALogP 6.21, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): O=C(CC(Cc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: KJBPATWYHUCNMF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-bid from human recombinant N-terminal His-tagged Mcl-1 (1 to 319) expressed in Escherichia coli BL21(DE3) after 120 mins by TR-FRET assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.9, ALogP 5.9, HBA 2, HBD 1, PSA 54.37, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1Nc1ncc(-c2sc(NC(=O)C(C)(C)C)nc2C)o1
InChIKey: WIQMABDWLXUECW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity of human CFTR F508 deletion mutant expressed in FRT cells assessed as potentiation of genistein-induced iodine ion influx after 24 hrs by YFP-H148Q/I152L fluorescent quenching assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.92, ALogP 5.5, HBA 7, HBD 2, PSA 89.28, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1Nc1nnc(-c2csc(NC(=O)C(C)(C)C)n2)o1
InChIKey: PGHAPOMUONNUTB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity of human CFTR F508 deletion mutant expressed in FRT cells assessed as potentiation of genistein-induced iodine ion influx after 24 hrs by YFP-H148Q/I152L fluorescent quenching assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.88, ALogP 4.58, HBA 8, HBD 2, PSA 102.17, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2nnc(NC(=O)C(C)(C)C)o2)cs1
InChIKey: AOQGCDCGWIPJJK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activity of human CFTR F508 deletion mutant expressed in FRT cells assessed as potentiation of genistein-induced iodine ion influx after 24 hrs by YFP-H148Q/I152L fluorescent quenching assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.88, ALogP 4.58, HBA 8, HBD 2, PSA 102.17, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIKey: UIHPZECMHCXFEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]CCL2 from CCR2 in human U2OS cell membranes by radioligand displacement assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.57, ALogP 4.74, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O
InChIKey: MAPNFCQQTMYDPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using peptide substrate GS2 assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.62, ALogP 4.58, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(Cc2ccccc2)C1=O
InChIKey: QCEODKGDWMHPLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using peptide substrate GS2 assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.69, ALogP 5.76, HBA 4, HBD 2, PSA 78.51, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: JLHWBVQBEGDSEZ-LFOOZZFTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using peptide substrate GS2 assessed as ATP remaining by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1464.67
Compound (SMILES): O=C1OC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: NRNMCGAPDYKLOY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.81, ALogP 4.89, HBA 4, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C1NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: KHNDKFGFIXWFLP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.82, ALogP 4.46, HBA 3, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C1OC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl
InChIKey: RURGWIWDRUYSEB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.74, ALogP 4.18, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl
InChIKey: BBJCCZDUUXFRKO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C1NC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl
InChIKey: FDJQJUMCTLOBKU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.76, ALogP 3.75, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): O=C1OC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl
InChIKey: UTLASLJPXXKTJU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 315.76, ALogP 4.21, HBA 4, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): O=C1CC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl
InChIKey: QNAOAWVMZCIFSI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.78, ALogP 4.67, HBA 3, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C1NC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl
InChIKey: UILYAXAKFIMNEK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 314.77, ALogP 3.78, HBA 3, HBD 3, PSA 61.36, QED 0.81
Compound (SMILES): O=C1OC(c2ccccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: LDHNBRXISLENQX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 367.25, ALogP 5.54, HBA 4, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1OC(c2cccc(Cl)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: HNHYZJLLAMGVGN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.25, ALogP 5.54, HBA 4, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XMTKAMXQFCNHCT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.25, ALogP 5.54, HBA 4, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): O=C1OC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl
InChIKey: DDLCHXMXOONKTL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.7, ALogP 6.2, HBA 4, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): Cc1cccc(C)c1C1CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: DQVFBDGSVMHVRZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 360.86, ALogP 5.51, HBA 4, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): N#Cc1ccccc1C1CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: IWQPUWUUTVXSNN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.82, ALogP 4.76, HBA 5, HBD 1, PSA 70.32, QED 0.8
Compound (SMILES): N#Cc1cccc(C2CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: VOFMTRLDQHBZFN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.82, ALogP 4.76, HBA 5, HBD 1, PSA 70.32, QED 0.8
Compound (SMILES): CCOc1ccccc1C1CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: DMQLJOBNMGRYLK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.86, ALogP 5.29, HBA 5, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): CCOc1cccc(C2CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: QNKHQXZWRNJCRS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.86, ALogP 5.29, HBA 5, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): CC(C)C1CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIKey: KAFYDDORKSYMHA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.79, ALogP 4.17, HBA 4, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C1OC(C2CCOCC2)CC(O)=C1Sc1ccccc1Cl
InChIKey: TWCPFKSZSTZLLQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.83, ALogP 3.94, HBA 5, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): Cn1ccc(C2CC(O)=C(Sc3ccccc3Cl)C(=O)O2)n1
InChIKey: QHPANKXLSBAXCF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.8, ALogP 3.62, HBA 6, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): O=C1OC(c2cncnc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MGOUWIKKWTXIOK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 334.78, ALogP 3.68, HBA 6, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): O=C1OC(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: UJEQTIFYTQPVTI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 333.8, ALogP 4.28, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): O=C1OC(c2cccnc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: PSKZDQZBRLTJHI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 333.8, ALogP 4.28, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): O=C1OC(c2ccncc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: GRSASSVFGHPRSD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A by biochemical assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 333.8, ALogP 4.28, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2C[C@@H](O)C2)cnc1NC(=O)NC
InChIKey: JPIQZOOVYMKWGU-BJHJDKERSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.4, ALogP 2.15, HBA 6, HBD 3, PSA 101.3, QED 0.74
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2C[C@H](O)C2)cnc1NC(=O)NC
InChIKey: JPIQZOOVYMKWGU-AULYBMBSSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.4, ALogP 2.15, HBA 6, HBD 3, PSA 101.3, QED 0.74
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2C[C@@](C)(O)C2)cnc1NC(=O)NC
InChIKey: AZHFAXGDRCIDKF-QGGXVJLZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.43, ALogP 2.55, HBA 6, HBD 3, PSA 101.3, QED 0.74
Compound (SMILES): CCn1nccc1Oc1cc(C[C@H]2C[C@](C)(O)C2)cnc1NC(=O)NC
InChIKey: AZHFAXGDRCIDKF-KTXOBNNYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose and 4% HSA
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 359.43, ALogP 2.55, HBA 6, HBD 3, PSA 101.3, QED 0.74
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: XAEPMFMCFFIZDH-FUMQJTLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) by isothermal titration calorimetry
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 666.65, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: DINVECAUVPEDQL-FUMQJTLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 666.65, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F
InChIKey: XMYJUZZHKNADLY-FUMQJTLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 666.65, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccccc1
InChIKey: SBQXYNDPRONOQV-HHJKRLRDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.65, ALogP 4.1, HBA 6, HBD 3, PSA 145.35, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)C(=O)O)C[C@H]2C)cc1
InChIKey: HVCRIVXMGFKCOE-UYXZNNOOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.68, ALogP 4.11, HBA 7, HBD 3, PSA 154.58, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIKey: RDGGAUJCTPSLIS-HNMNOHOESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 648.71, ALogP 5.26, HBA 6, HBD 3, PSA 145.35, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2ccccc2c1
InChIKey: BTLGWHCRCMPTFW-HNMNOHOESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 648.71, ALogP 5.26, HBA 6, HBD 3, PSA 145.35, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3cccc(F)c3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHLWQPJBCUBHAU-FUMQJTLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 666.65, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccccc3F)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: HPZCAUDECURKAW-NXMSCROESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 666.65, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: YEXDVZLSDDXMCZ-HHJKRLRDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 648.66, ALogP 4.98, HBA 6, HBD 3, PSA 145.35, QED 0.31
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: GGTDZKDVMHEIAP-BVFVYWQFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 662.69, ALogP 5.12, HBA 6, HBD 3, PSA 145.35, QED 0.29
Compound (SMILES): C[C@@H]1CN([C@@H](C)C(=O)O)C(=O)c2cccc(NS(=O)(=O)CCc3ccccc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: SDEVJNSKKKLWGT-PBDKAQRYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human MCL1 (173 to 329 aa) using TAMRA-labeled Noxa peptide preincubated for 30 mins by fluorescent polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 676.71, ALogP 5.17, HBA 6, HBD 3, PSA 145.35, QED 0.27
Compound (SMILES): N#Cc1cc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc(OC(F)(F)F)c1
InChIKey: BMVPECILWDOWNB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.38, ALogP 5.02, HBA 4, HBD 2, PSA 95.34, QED 0.57
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21
InChIKey: QVSUOKLIQJKAQR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.37, ALogP 6.29, HBA 2, HBD 2, PSA 62.32, QED 0.44
Compound (SMILES): N#Cc1cc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)ccc1OC(F)(F)F
InChIKey: FFNDSFPWGHUHMV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.38, ALogP 5.02, HBA 4, HBD 2, PSA 95.34, QED 0.57
Compound (SMILES): COc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C#N
InChIKey: CVHLFWAJTICXGN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.41, ALogP 4.13, HBA 4, HBD 2, PSA 95.34, QED 0.67
Compound (SMILES): N#Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIKey: GQSQSTSCDLGWQJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.38, ALogP 5.14, HBA 3, HBD 2, PSA 86.11, QED 0.61
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc21
InChIKey: RTUNBEZDQHTOCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.82, ALogP 5.92, HBA 2, HBD 2, PSA 62.32, QED 0.53
Compound (SMILES): N#Cc1cc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)ccc1C1CCCCC1
InChIKey: MXDFMHPXBSLFHN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 428.53, ALogP 6.17, HBA 3, HBD 2, PSA 86.11, QED 0.49
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc21
InChIKey: YSILKVHRNQMQSY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 471.52, ALogP 7.32, HBA 2, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCC4)c(C(F)(F)F)c3)cc21
InChIKey: YDRZHJUJQIICPF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 443.47, ALogP 6.54, HBA 2, HBD 2, PSA 62.32, QED 0.45
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CC4)c(C(F)(F)F)c3)cc21
InChIKey: BLJGNRHRVSPDNF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 429.44, ALogP 6.15, HBA 2, HBD 2, PSA 62.32, QED 0.49
Compound (SMILES): CCCc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIKey: ZVIVSGXTURPMNI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 431.45, ALogP 6.22, HBA 2, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CC(C)(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIKey: AOTKRAFWIFBWNY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 459.51, ALogP 6.86, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(COc2ccc3[nH]c4c(c3c2)CCC4CC(=O)O)cc1C(F)(F)F
InChIKey: FAOCLURRKANLDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 445.48, ALogP 6.47, HBA 2, HBD 2, PSA 62.32, QED 0.44
Compound (SMILES): O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(CC4CCCCC4)c(C(F)(F)F)c3)cc21
InChIKey: PKJRFLUNQGZFRN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 485.55, ALogP 7.39, HBA 2, HBD 2, PSA 62.32, QED 0.37
Compound (SMILES): O=C(O)C[C@@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.49, ALogP 6.93, HBA 2, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1[nH]c2cnccc2c1C)C(F)(F)F
InChIKey: JTNNQTQMGYMRGO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cncc2[nH]1)C(F)(F)F
InChIKey: WPHQTOKGVMHYCJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): Cc1cc2cc(CC(O)(CC(C)(C)c3cc(F)ccc3C)C(F)(F)F)[nH]c2cn1
InChIKey: AFQIBZSGVWHLSI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.44, ALogP 5.52, HBA 2, HBD 2, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C)nc(C)c2[nH]1)C(F)(F)F
InChIKey: CXXWEXDTTVWKSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.47, ALogP 5.53, HBA 3, HBD 2, PSA 58.14, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(-c3ccccc3)ncc2[nH]1)C(F)(F)F
InChIKey: COSBNJYEIDBEST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.51, ALogP 6.88, HBA 2, HBD 2, PSA 48.91, QED 0.3
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N)ncc2[nH]1)C(F)(F)F
InChIKey: VVCVRVUPFSJFRH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.43, ALogP 4.8, HBA 3, HBD 3, PSA 74.93, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(N(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: GJXAQWRUPWTIBX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.48, ALogP 5.28, HBA 3, HBD 2, PSA 52.15, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(OC(C)C)ncc2[nH]1)C(F)(F)F
InChIKey: PHUOGFXDMSBGIK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of RU-486 from GR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.49, ALogP 6, HBA 3, HBD 2, PSA 58.14, QED 0.43