lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCOCC2)nc1
InChIKey: BRBBPFBOWPYCAY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.99, HBA 4, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)no1
InChIKey: UVDLCESRTFKSKX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 5.12, HBA 6, HBD 1, PSA 80.91, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(C(F)(F)F)o2)nc1
InChIKey: YRGBFGSZPMRYJW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.37, ALogP 5.38, HBA 4, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCC2CCCO2)nc1
InChIKey: GBHWJQZMOREPNL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.4, ALogP 3.74, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cc1n[nH]c(C)c1CCSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: UOPBDXXLYDCFTN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.45, ALogP 4.15, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc([N+](=O)[O-])o2)nc1
InChIKey: LXIGTQOHFSELAX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.37, ALogP 4.27, HBA 6, HBD 1, PSA 98.27, QED 0.39
Compound (SMILES): Cc1cc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)no1
InChIKey: MLFYDRDYIAWWHT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.38, ALogP 4.06, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)nc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: HTPRNVFJPJDXOK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.49, ALogP 4.65, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: KTVNGHIDMMKXGP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.73, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): Cc1onc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: IUQXLVWKDBMRHP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.48, ALogP 5.73, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: VLOOJUZOSNXZGY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.55, ALogP 7.22, HBA 5, HBD 1, PSA 54.88, QED 0.22
Compound (SMILES): Cc1nc(-c2ccccc2)sc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: GONGOLKRVWNQKI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.55, ALogP 6.2, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2)nc1
InChIKey: GONKDWMMEVEWTQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.41, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc([N+](=O)[O-])cc2)nc1
InChIKey: ARSWLECEUGEWQH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.4, ALogP 4.67, HBA 5, HBD 1, PSA 85.13, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(OC(F)(F)F)cc2)nc1
InChIKey: ALOIAUNKGJPXHI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.4, ALogP 5.66, HBA 4, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(OC(F)(F)F)c2)nc1
InChIKey: RCVHEDOGHCHCEQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.4, ALogP 5.66, HBA 4, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2-c2cccs2)nc1
InChIKey: GULCWQZYOKXPPZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.53, ALogP 6.49, HBA 4, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cncn3)cc2)nc1
InChIKey: DIBKFYNBWFTSRL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1
InChIKey: TUIPCNKMBFQDHM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 5.12, HBA 6, HBD 1, PSA 80.91, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccn3)cc2)nc1
InChIKey: AYNRUMQQPHNWPH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)c2)cs1
InChIKey: QUZWQMPVYGYVOC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.55, ALogP 6.2, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(-n3cccc3)cc2)nc1
InChIKey: WWWHDIJQWIWOON-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 5.56, HBA 4, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(-n3cccc3)c2)nc1
InChIKey: ASQFYNBHCZKSAZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 5.56, HBA 4, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): Cc1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1F
InChIKey: BYWFWWXPFQIRHR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 5.21, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc(Cl)c(Cl)c2)nc1
InChIKey: KQSOSKKYANTPHD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.3, ALogP 6.07, HBA 3, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2O)nc1
InChIKey: HBYVHGWAORLXSV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 354.41, ALogP 4.47, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(Sc2ccccc2)nc1
InChIKey: GZPNOUWXOUHGSD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 4.62, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1
InChIKey: GSGLILGZBUJIOC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.44, ALogP 4.55, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1
InChIKey: YFGLMNOQMZNHTE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.62
Compound (SMILES): COC(=O)c1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1
InChIKey: YNYGQEFOUZFCIG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.44, ALogP 4.55, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): O=C(O)c1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1
InChIKey: DGMNFRFRKNNMQE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 382.42, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIKey: FQSWWDFZQPGVKT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.44, ALogP 4.55, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2C(=O)O)nc1
InChIKey: AXXQRZSDTMJHHP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 382.42, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2-c2nn[nH]n2)nc1
InChIKey: UNBOWVGHAYSETF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.45, ALogP 3.95, HBA 6, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): CC1(C)OB(c2ccccc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C
InChIKey: RIOHWDJTMAJIGL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 464.37
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: PXFGEOGWPQQGBH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.23
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccc(SCc3ccccc3B(O)O)nc2)cc1
InChIKey: PZDDRCYQNWSMNQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.24
Compound (SMILES): O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: BPNUTJCZHROWQH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.27
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: BQLBYOUBHCSEKH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.22
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: QKXXYBSBIRZWPU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 380.23
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: CQAOKXRBQNAENA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 383.21
Compound (SMILES): O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccccn1)c1ccc(F)cc1
InChIKey: COYRWOMUZXYJQF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 473.34
Compound (SMILES): O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccncc1)c1ccc(F)cc1
InChIKey: GIMJASCDJDQTCG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 473.34
Compound (SMILES): O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(CC1CCCCN1)c1ccc(F)cc1
InChIKey: WXIUOEQGHCOEBN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.39
Compound (SMILES): O=C(O)CN(C(=O)c1ccc(SCc2ccccc2B(O)O)nc1)c1ccc(F)cc1
InChIKey: YDYSHHNSZKNUQE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.26
Compound (SMILES): C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIKey: ZGRSXMWWGUOTAO-VIEJTCJKSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of Escherichia coli ClpP by ITC method
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 718.85, ALogP 1.02, HBA 8, HBD 3, PSA 174.53, QED 0.2
Compound (SMILES): C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIKey: UMDXSUFDIAGURI-YTFXDNJKSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of Escherichia coli ClpP by ITC method
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 704.83, ALogP 0.78, HBA 8, HBD 3, PSA 174.53, QED 0.2
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: WLGAALHFJPFRFP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 341.41, ALogP -0.25, HBA 5, HBD 6, PSA 149.56, QED 0.16
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KJHUVPWNXPXUMQ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid after 15 mins by fluorescent assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 299.37, ALogP 0.23, HBA 5, HBD 4, PSA 113.68, QED 0.41
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1F
InChIKey: CMJXJCGTPSKCLA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CN(C)CC#Cc1cc(F)c(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1F
InChIKey: VSBDSKDORLCGKF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 687.79, ALogP 6.47, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNc2nc(NC3CC3)cc(-c3ccccn3)n2)CC1)c1cccc(F)c1
InChIKey: ZQADOUAKKPQHRM-WGSAOQKQSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 by IP1 assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.64, ALogP 4.45, HBA 7, HBD 3, PSA 108.9, QED 0.37
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1
InChIKey: KPJUBLKWFCKCGT-WGSAOQKQSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 by IP1 assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.64, ALogP 4.45, HBA 7, HBD 3, PSA 108.9, QED 0.37
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CNc1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: XYYAWWCGBSMEAW-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 255.32, ALogP 2.4, HBA 5, HBD 2, PSA 62.73, QED 0.86
Compound (SMILES): CC(C)(C)CNc1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: SRPSFDVABNXXLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.43, ALogP 3.82, HBA 5, HBD 2, PSA 62.73, QED 0.85
Compound (SMILES): COCCNc1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: MEUJEFXAFFFCIX-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 2.42, HBA 6, HBD 2, PSA 71.96, QED 0.73
Compound (SMILES): FC(F)(F)Oc1ccc(CNc2nc(NCC3CC3)cc(-c3ccccn3)n2)cc1
InChIKey: INMKYWPKBFAKSH-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 415.42, ALogP 4.87, HBA 6, HBD 2, PSA 71.96, QED 0.55
Compound (SMILES): c1ccc(-c2cc(NCC3CC3)ncn2)nc1
InChIKey: JYQJSCQGOKLUNN-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 2.36, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): CN(C)c1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: QTJORYMKMUGJAQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 6716 nM (pChEMBL 5.170000076293945)
Descriptors: MW 269.35, ALogP 2.43, HBA 5, HBD 1, PSA 53.94, QED 0.9
Compound (SMILES): CNc1nc(NCC(C)(C)C)cc(-c2ccccn2)n1
InChIKey: JCDBDQZHKLBHIY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 271.37, ALogP 3.04, HBA 5, HBD 2, PSA 62.73, QED 0.89
Compound (SMILES): CNc1nc(NCC2CCCCC2)cc(-c2ccccn2)n1
InChIKey: NAQDXUQXNUZSIY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 297.41, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.88
Compound (SMILES): CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1
InChIKey: MBSODQQDZFLCRN-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.8, ALogP 3.85, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccncc2)cc(-c2ccccn2)n1
InChIKey: PZFFKFAUQFEDHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 292.35, ALogP 2.59, HBA 6, HBD 2, PSA 75.62, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccc(N(C)C(C)=O)cc2)cc(-c2ccccn2)n1
InChIKey: LVSFZOJQHNHAQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 362.44, ALogP 3.18, HBA 6, HBD 2, PSA 83.04, QED 0.7
Compound (SMILES): CNc1nc(NCc2ccc(Cl)cc2Cl)cc(-c2ccccn2)n1
InChIKey: HOVRMCPKCWLHJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 360.25, ALogP 4.5, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): FC(F)(F)CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1
InChIKey: XBRWTUAIJNEHNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.8, ALogP 4.78, HBA 5, HBD 2, PSA 62.73, QED 0.63
Compound (SMILES): Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1
InChIKey: GRILMLILBQPHHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.79, ALogP 4.11, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CNc1nc(NC2(c3ccc(Cl)cc3)CCC2)cc(-c2ccccn2)n1
InChIKey: PLBKMJDLCJIFHY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.87, ALogP 4.73, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): CNc1nc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccccn2)n1
InChIKey: HBGKDBCDSIVHMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.35, ALogP 4.09, HBA 6, HBD 2, PSA 71.96, QED 0.68
Compound (SMILES): CNc1nc(NCc2ccc(S(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIKey: CGYLEMNSAPBBNF-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.45, ALogP 2.6, HBA 7, HBD 2, PSA 96.87, QED 0.69
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIKey: YPAGKZRGNWDPCR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.47, ALogP 2.56, HBA 7, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(-c2ccccn2)n1
InChIKey: GORJAELYTTWWQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.41, ALogP 3.15, HBA 6, HBD 3, PSA 91.83, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(CNc2cc(-c3ccccn3)nc(NC)n2)cc1
InChIKey: PQLZKIZGFLHPNB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 3, PSA 91.83, QED 0.63
Compound (SMILES): CNc1nc(NCc2ccc(NC(C)=O)cc2F)cc(-c2ccccn2)n1
InChIKey: HHYRNIOVCYHYQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.4, ALogP 3.29, HBA 6, HBD 3, PSA 91.83, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3ccc(C)cc3)n12
InChIKey: OAFPVSDIUFLODZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 286.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3cccc(C)c3)n12
InChIKey: XLEVYOWOFJQJIO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3ccccc3C)n12
InChIKey: PYVDFDIFYKXRLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.55, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3ccccc3)n12
InChIKey: QBECEVOKKVRBBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.33, ALogP 3.24, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2scc(C3=CCCCC3)n12
InChIKey: SSSOZEVYFSFJMH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.36, ALogP 3.53, HBA 5, HBD 0, PSA 43.6, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3ccc(CC)cc3)n12
InChIKey: DYBIHWXMPJVFLC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.38, ALogP 3.8, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3ccc(OC)cc3)n12
InChIKey: QPGRRERBXICTEB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 302.36, ALogP 3.25, HBA 6, HBD 0, PSA 52.83, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3ccc(Cl)cc3)n12
InChIKey: LWPAFQWKJRABPS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 306.77, ALogP 3.89, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: DAWNYEAYDAVKIP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 351.23, ALogP 4, HBA 5, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2scc(Cc3ccccc3)n12
InChIKey: MADRDVICSWLOTJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.36, ALogP 3.16, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc2sc3ccccc3n12
InChIKey: IGHQZJLCLOXIMF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.29, ALogP 2.73, HBA 5, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc3ncc(C(=O)NCCc4ccccc4)n23)cc1
InChIKey: PVQNXAVFYDSVKV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.47, ALogP 4.34, HBA 4, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc3ncc(C(=O)NCCc4cccc(Cl)c4)n23)cc1
InChIKey: XLEXBEMTJAGGPY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.92, ALogP 5, HBA 4, HBD 1, PSA 46.4, QED 0.52
Compound (SMILES): Cc1ccc(-c2csc3ncc(C(=O)NCCc4ccc5c(c4)OCO5)n23)cc1
InChIKey: GFGLSXAERZEIHU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.48, ALogP 4.07, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): O=C(NCc1cnc2scc(-c3ccc(Br)cc3)n12)Nc1ccccc1
InChIKey: BGYWRWGZLMXROB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.33, ALogP 5.15, HBA 4, HBD 2, PSA 58.43, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: JMDPCPLTBBYMHH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 441.35, ALogP 4.82, HBA 4, HBD 2, PSA 58.43, QED 0.47
Compound (SMILES): O=C(NCc1cnc2scc(-c3ccc(Br)cc3)n12)NC1CCCCC1
InChIKey: FPZUGLFUHSMSDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.38, ALogP 4.96, HBA 4, HBD 2, PSA 58.43, QED 0.61
Compound (SMILES): O=C(NCc1cnc2scc(-c3ccc(Br)cc3)n12)Nc1ccc2c(c1)OCO2
InChIKey: KGZIOSIWUGENOH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.34, ALogP 4.88, HBA 6, HBD 2, PSA 76.89, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)c1
InChIKey: SJHQYVVUWWCIGX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.35, ALogP 5.16, HBA 5, HBD 2, PSA 67.66, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1
InChIKey: USYUYDDKVAMGMC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 457.35, ALogP 5.16, HBA 5, HBD 2, PSA 67.66, QED 0.44
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cnc3scc(-c4ccc(Br)cc4)n23)cc1
InChIKey: RUPOOQKSFQRRDN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.34, ALogP 5.02, HBA 5, HBD 2, PSA 82.22, QED 0.46
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n23)cc1
InChIKey: XYXNYQAJSYUYNZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin)
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 424.51, ALogP 4.23, HBA 8, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccccc3Cl)c(=O)c2c1
InChIKey: AZFPRFGPDGPQCT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.85, ALogP 3.33, HBA 7, HBD 1, PSA 90.01, QED 0.52
Compound (SMILES): Cc1ccccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)cc2c1=O
InChIKey: ORLLIQRQKYUIIN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): COc1ccccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)cc2c1=O
InChIKey: DWTNHCILMQMVCQ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.43, ALogP 2.68, HBA 8, HBD 1, PSA 99.24, QED 0.53
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3ccccc3F)c(=O)c2c1
InChIKey: HKERGYQNOLXOMA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.39, ALogP 2.81, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): Cc1cccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)c1
InChIKey: MTTNTGWWQBGBKW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 1, PSA 90.01, QED 0.55
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3cccc(Cl)c3)c(=O)c2c1
InChIKey: DACYZHHOZXFUBS-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.85, ALogP 3.33, HBA 7, HBD 1, PSA 90.01, QED 0.52
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3cccc(Br)c3)c(=O)c2c1
InChIKey: YZLUKTVEXWXWQW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.3, ALogP 3.44, HBA 7, HBD 1, PSA 90.01, QED 0.48
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2nc(C)n(-c3cccc(F)c3)c(=O)c2c1
InChIKey: XQUGHXUWLSAKPV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.39, ALogP 2.81, HBA 7, HBD 1, PSA 90.01, QED 0.54