lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: FTUYVKJNBBOQJR-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.51, ALogP 4.63, HBA 2, HBD 2, PSA 62.12, QED 0.43
Compound (SMILES): CCC(c1ccccc1)N(CCCCN)C(=O)CCc1c[nH]c2ccccc12
InChIKey: NXWKTCFEKAVPRU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 377.53, ALogP 4.82, HBA 2, HBD 2, PSA 62.12, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ARYXHCOOGIRDOL-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 562.15, ALogP 6.38, HBA 5, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): CC(C)N(CCCCN)C(=O)c1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: KXVAWUJBOPKCRZ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.5, ALogP 4.05, HBA 3, HBD 3, PSA 82.35, QED 0.52
Compound (SMILES): NCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: VJKUKLYBJRRMDZ-DHZHZOJOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 375.52, ALogP 4.38, HBA 2, HBD 2, PSA 62.12, QED 0.52
Compound (SMILES): NCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DFLHMQJGWDDBDL-XLNRJJMWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.99, ALogP 5.34, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N(CCCCN)C/C(C)=C/c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BXQPDOCYIGQSTK-FCDQGJHFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 558.12, ALogP 6.51, HBA 5, HBD 1, PSA 77.56, QED 0.21
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: OARLPCQODXNUGS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.5, ALogP 4.26, HBA 2, HBD 2, PSA 62.12, QED 0.53
Compound (SMILES): NCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: RCUXGSSOHNIFNM-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 469.63, ALogP 5.55, HBA 3, HBD 3, PSA 82.35, QED 0.24
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LXBNLRZUYSTVJJ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.54, ALogP 5.02, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: CGIXVWNBAIUFQT-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.57, ALogP 5.41, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): NCCCCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: PMPJGCVOUHYLHU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 427.59, ALogP 5.8, HBA 2, HBD 2, PSA 62.12, QED 0.3
Compound (SMILES): NCCCCCN(CCCc1ccccc1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: BFBYTEMHUBFYBD-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.53, ALogP 4.3, HBA 2, HBD 2, PSA 62.12, QED 0.49
Compound (SMILES): NCCCCCN(CCCc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: CFZBOPYQAMXMKM-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 405.59, ALogP 5.08, HBA 2, HBD 2, PSA 62.12, QED 0.39
Compound (SMILES): NCCCCCN(C(=O)CCCc1c[nH]c2ccccc12)C1C2CC3CC(C2)CC1C3
InChIKey: VYKIIUJWGNENOH-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.63, ALogP 5.27, HBA 2, HBD 2, PSA 62.12, QED 0.51
Compound (SMILES): NCCCCCN(CCc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: XBRBESJFXQCZSS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.57, ALogP 5.06, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1)N(CCCCCN)C(=O)Cc1c[nH]c2ccccc12
InChIKey: QSFONRPIBFZHKU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.5, ALogP 5.45, HBA 2, HBD 2, PSA 62.12, QED 0.44
Compound (SMILES): NCCCCCN(C(=O)Cc1c[nH]c2ccccc12)C1CCCCCC1
InChIKey: OMIMGLYUGYGXAB-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.53, ALogP 4.39, HBA 2, HBD 2, PSA 62.12, QED 0.54
Compound (SMILES): NCCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KCBYGHZJZXZHQZ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 421.54, ALogP 4.38, HBA 4, HBD 2, PSA 80.58, QED 0.45
Compound (SMILES): NCCCCCN(/C=C/Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: ZKCYNFUBCHKAQP-ZVBGSRNCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.63, ALogP 6.36, HBA 2, HBD 2, PSA 62.12, QED 0.25
Compound (SMILES): NCCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: XJNYXQJHWLBLTG-FMIVXFBMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 389.54, ALogP 4.77, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): NCCCCCN(C/C=C\c1ccccc1)C(=O)CCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: JNTKKFNAZFFUOB-XFXZXTDPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 495.67, ALogP 6.07, HBA 3, HBD 3, PSA 82.35, QED 0.2
Compound (SMILES): NCCCCCN(C/C=C\c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: VBCZGNUFSTWKJO-RAXLEYEMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.57, ALogP 5.16, HBA 2, HBD 2, PSA 62.12, QED 0.41
Compound (SMILES): NCCCCCN(C/C(Cl)=C\c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: ZBYKLSYIJVULOQ-PTGBLXJZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.02, ALogP 5.73, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): NCCCCCN(C/C(Cl)=C\c1ccccc1)C(=O)/C=C/c1c[nH]c2ccccc12
InChIKey: MQQRWOBGOLHEJR-LWEGYUNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.97, ALogP 5.42, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): C/C(=C/c1ccccc1)CN(CCCCCN)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: FKQWUEMIQYIXGE-QOCHGBHMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 417.6, ALogP 5.55, HBA 2, HBD 2, PSA 62.12, QED 0.38
Compound (SMILES): C/C(=C/c1ccccc1)CN(CCCCCN)C(=O)/C=C/c1c[nH]c2ccccc12
InChIKey: QXCVARRAVFHMKR-PTAMMSPXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.55, ALogP 5.24, HBA 2, HBD 2, PSA 62.12, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(CN(CCCCCN)C(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: WYTGBBCSABEMGY-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 448.66, ALogP 5.49, HBA 3, HBD 2, PSA 65.36, QED 0.32
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIKey: LZDGUDVPKCSOIH-XMMPIXPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.54, ALogP 3.87, HBA 3, HBD 2, PSA 72.35, QED 0.52
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)Cc1ccc2ccccc2c1
InChIKey: LZDGUDVPKCSOIH-DEOSSOPVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 3.87, HBA 3, HBD 2, PSA 72.35, QED 0.52
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1
InChIKey: WMJPRTJLAZKIRV-HXUWFJFHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 384.48, ALogP 2.62, HBA 5, HBD 2, PSA 115.49, QED 0.35
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: FCYDDJQPANALIH-AREMUKBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.58, ALogP 4.38, HBA 3, HBD 2, PSA 72.35, QED 0.46
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: KRZFZZQJEBYSLN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.53, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.48
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: HLBUOSFAIUBECA-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.66, ALogP 5.94, HBA 3, HBD 3, PSA 82.35, QED 0.21
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: HEJCBRXAJKBBLU-OAQYLSRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 378.52, ALogP 3.2, HBA 3, HBD 3, PSA 88.14, QED 0.47
Compound (SMILES): NCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: HEJCBRXAJKBBLU-NRFANRHFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 378.52, ALogP 3.2, HBA 3, HBD 3, PSA 88.14, QED 0.47
Compound (SMILES): NCCCCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CC=CCC2)CC1
InChIKey: INNLZENSZBQEAB-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 434.62, ALogP 5.85, HBA 3, HBD 1, PSA 55.56, QED 0.4
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OC2CCNCC2)ccc1Cl
InChIKey: OEBYBEDUCVHKBU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O[C@@H]2CCCNC2)ccc1Cl
InChIKey: VXFCQJMLQVJIKZ-YLSHDAJPSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O[C@H]2CCCNC2)ccc1Cl
InChIKey: VXFCQJMLQVJIKZ-UVLALUNPSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NC2CCCNC2)ccc1Cl
InChIKey: JUYSWACHEITKQL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.98, ALogP 4.45, HBA 3, HBD 3, PSA 53.16, QED 0.68
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(NC2CCNCC2)ccc1Cl
InChIKey: SVKRNRDUAUBXFN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.98, ALogP 4.45, HBA 3, HBD 3, PSA 53.16, QED 0.68
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC2CCCNC2)ccc1Cl
InChIKey: OXQVQNQTPUBRKB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.99, ALogP 4.83, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC2CCNCC2)ccc1Cl
InChIKey: VPHJZPZBRPTDJE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.99, ALogP 4.83, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl
InChIKey: VGXCGVFXXLXIIY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 401.98, ALogP 3.69, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2C[C@@H]3C[C@H]2CN3)ccc1Cl
InChIKey: FKPPLJXVWARJKB-XQIWWWIASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.99, ALogP 3.83, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(CN2CCCCC2)c1Cl
InChIKey: NFYBLIIVAQYCEO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.99, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(CN2CCCCC2)cc1Cl
InChIKey: BIHKMLOTBGDVCT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 400.99, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)cccc1OC1CCNCC1
InChIKey: LGGAFCMETNCFKJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 402.97, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(O)COc1c(O)cc(Br)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: GHQRZSPUUPALGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 421.17, ALogP 4.22, HBA 4, HBD 2, PSA 75.99, QED 0.73
Compound (SMILES): O=C(O)COc1c(O)cc(-c2ccccc2)cc1OCc1ccccc1
InChIKey: OQSDDNQDWHMTKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 350.37, ALogP 4.1, HBA 4, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): O=C(O)COc1c(O)cc(-c2ccccc2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: TVGUNUUJRZCCRN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.37, ALogP 5.12, HBA 4, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cccc(C(F)(F)F)c2)cc1OCc1ccccc1
InChIKey: CQKVMIFANGYBEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.37, ALogP 5.12, HBA 4, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cccc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: BWSKSWFFFBIMRW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.36, ALogP 6.14, HBA 4, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccccc1
InChIKey: YEBIAMGZPKOWOL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 486.36, ALogP 6.14, HBA 4, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: QHFIVRUGDPOWOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.36, ALogP 7.16, HBA 4, HBD 2, PSA 75.99, QED 0.3
Compound (SMILES): O=C(O)COc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1OCc1ccccc1
InChIKey: YEZSSEUKBVVUDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.37, ALogP 5.12, HBA 4, HBD 2, PSA 75.99, QED 0.56
Compound (SMILES): O=C(O)COc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1OCc1ccc(C(F)(F)F)cc1
InChIKey: VEHIDJYYFFEDCM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 486.36, ALogP 6.14, HBA 4, HBD 2, PSA 75.99, QED 0.39
Compound (SMILES): COc1cc(COc2cc(-c3ccccc3)cc(O)c2OCC(=O)O)cc(OC)c1
InChIKey: KNUXHLXKBXJWDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.42, ALogP 4.12, HBA 6, HBD 2, PSA 94.45, QED 0.55
Compound (SMILES): NCCCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: WHMJNEOYWVFOBT-CLCOLTQESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 452.04, ALogP 6.12, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): C/C(=C\c1ccccc1)CN(CCCCCCN)C(=O)c1cc2cc(O)ccc2[nH]1
InChIKey: QAXDSQCFOWMWDM-XDJHFCHBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.54, ALogP 4.94, HBA 3, HBD 3, PSA 82.35, QED 0.42
Compound (SMILES): NCCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: NOVUVCIJOCGEDX-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.56, ALogP 5.04, HBA 2, HBD 2, PSA 62.12, QED 0.42
Compound (SMILES): NCCCCCCN(Cc1ccccc1)C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12
InChIKey: HMTWRDDZQWHNDN-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 497.68, ALogP 6.33, HBA 3, HBD 3, PSA 82.35, QED 0.18
Compound (SMILES): CC(Cc1ccccc1)CN(CCCCCCN)C(=O)c1cc2cc(O)ccc2[nH]1
InChIKey: QPEGNJQCCVYSFY-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.56, ALogP 4.71, HBA 3, HBD 3, PSA 82.35, QED 0.4
Compound (SMILES): NCCCCCCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: GPESEFZMRVAUGQ-QQTULTPQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.07, ALogP 6.51, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): NCCCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DRCJEADSHZHTSV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.59, ALogP 5.43, HBA 2, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): NCCCCCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12
InChIKey: QALNPRNSRRINJA-NTCAYCPXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.62, ALogP 5.94, HBA 2, HBD 2, PSA 62.12, QED 0.31
Compound (SMILES): Cc1oc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZYKINZZRJCNHSD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 371.53, ALogP 2.94, HBA 4, HBD 2, PSA 57.51, QED 0.84
Compound (SMILES): Cc1sc(CN2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: GCHQTUDZKHWCSU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 387.59, ALogP 3.41, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc(OC2CCCNC2)ncc1Cl
InChIKey: KNRQOCOCTRFYGX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.94, ALogP 3.21, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1nnc(OC2CCNCC2)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: CMEYIJUPUDWXRI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor transfected in THP1 cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.52, ALogP 2.86, HBA 5, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: CRXBLMIVMQUQBT-IADYIPOJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 546.2, ALogP 8.07, HBA 2, HBD 2, PSA 62.12, QED 0.27
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: PASWAGSVYIKPCT-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 545.77, ALogP 7, HBA 4, HBD 2, PSA 80.58, QED 0.27
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1OC
InChIKey: RHHFEVOGRBSEML-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 651.89, ALogP 8.3, HBA 5, HBD 3, PSA 100.81, QED 0.14
Compound (SMILES): CCOc1cc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)ccc1OC
InChIKey: DPVIKABSFORINW-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 559.8, ALogP 7.39, HBA 4, HBD 2, PSA 80.58, QED 0.24
Compound (SMILES): CCOc1cc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)ccc1OC
InChIKey: YKWPMHDNQNWWAS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 665.92, ALogP 8.69, HBA 5, HBD 3, PSA 100.81, QED 0.13
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3F)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: AMKOEUKZHYTCTR-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.71, ALogP 7.12, HBA 2, HBD 2, PSA 62.12, QED 0.33
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3F)C(=O)CCCc3c(Cc4ccc(O)cc4)[nH]c4ccccc34)CC2)CC1
InChIKey: BMQKGKGCMMZMEG-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 609.83, ALogP 8.42, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): COC(=O)c1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: QRZCPURBJCFYFS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 543.75, ALogP 6.77, HBA 4, HBD 2, PSA 88.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: ALEPAKIZRXGWQO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 649.88, ALogP 8.07, HBA 5, HBD 3, PSA 108.65, QED 0.13
Compound (SMILES): CSc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: IWOPRZMZQPHJTB-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 531.81, ALogP 7.71, HBA 3, HBD 2, PSA 62.12, QED 0.26
Compound (SMILES): CSc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: JAPSCNJHUFHCNO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 637.93, ALogP 9, HBA 4, HBD 3, PSA 82.35, QED 0.14
Compound (SMILES): Cc1cccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)c1
InChIKey: XOPULFUXQZGWPS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.74, ALogP 7.29, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): Cc1cccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)c1
InChIKey: UQSKRIYMIAGQFF-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 605.87, ALogP 8.59, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): O=C(O)CCC(=O)Nc1ccccc1-c1ccccc1NC(=O)CCC(=O)O
InChIKey: QGNIWOMBWLQDRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by BioVeris assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 384.39, ALogP 2.96, HBA 4, HBD 4, PSA 132.8, QED 0.53
Compound (SMILES): Cc1ccccc1CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: IDOPPNYMQVVOJO-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.74, ALogP 7.29, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): Cc1ccccc1CN(C(=O)CCCc1c(Cc2ccc(O)cc2)[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: FKMGJEXXKIBPAS-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 605.87, ALogP 8.59, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): C=C(NNC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)C2CCCCC2C(=O)O)c1
InChIKey: HVJYSBVFYIUHFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 447.54, ALogP 3.91, HBA 4, HBD 4, PSA 107.53, QED 0.46
Compound (SMILES): Cc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: IGDGYIYWBRKOHT-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.74, ALogP 7.29, HBA 2, HBD 2, PSA 62.12, QED 0.32
Compound (SMILES): Cc1ccc(CN(C(=O)CCCc2c(Cc3ccc(O)cc3)[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1
InChIKey: RNVQXYVZSGHPHD-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 605.87, ALogP 8.59, HBA 3, HBD 3, PSA 82.35, QED 0.16
Compound (SMILES): C=C(NNC(=O)c1c[nH]c2ccccc12)c1cccc(NC(=O)CCCC(=O)O)c1
InChIKey: RWEDRHHRAWRWTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 406.44, ALogP 3.27, HBA 4, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)n[nH]c1O
InChIKey: BYBCGGBFIRCZOR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 59508.1 nM (pChEMBL 4.21999979019165)
Descriptors: MW 428.83, ALogP 3.95, HBA 6, HBD 5, PSA 148.26, QED 0.32
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccc3Br)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: MKHQXXMBKBWNLU-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 564.61, ALogP 7.75, HBA 2, HBD 2, PSA 62.12, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/CN(C(=O)CCCc1c[nH]c2ccccc12)C1CCC(CC2CCC(N)CC2)CC1
InChIKey: PKEDTJCBPAOIAW-JXMROGBWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.78, ALogP 7.51, HBA 3, HBD 2, PSA 71.35, QED 0.26
Compound (SMILES): Cc1[nH]nc(O)c1CC(=O)N/N=C/c1ccccc1OCC(=O)O
InChIKey: YHVRTDDGTVNPIU-FRKPEAEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 332.32, ALogP 0.58, HBA 6, HBD 4, PSA 136.9, QED 0.43
Compound (SMILES): NC1CCC(CC2CCC(N(Cc3ccccn3)C(=O)CCCc3c[nH]c4ccccc34)CC2)CC1
InChIKey: FAGDSQUHXREKBQ-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 486.7, ALogP 6.38, HBA 3, HBD 2, PSA 75.01, QED 0.37
Compound (SMILES): COc1ccc(CN(C(=O)CCCc2c[nH]c3ccccc23)C2CCC(CC3CCC(N)CC3)CC2)cc1Br
InChIKey: GFLHUCRKZNPWGK-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 594.64, ALogP 7.76, HBA 3, HBD 2, PSA 71.35, QED 0.25
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl
InChIKey: YVDKBJBYBPODBK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.02, ALogP 3.46, HBA 4, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C2)O3)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: ZXXHOPIILTVLIT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor transfected in HEK cells assessed as inhibition of benzoyl-ATP-induced changes in plasma membrane pore formation
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.58, ALogP 2.75, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)N2CC3CNCC(C2)O3)ccc1Cl
InChIKey: AVAIOUHGLVMSNA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Activity at vasopressin V1A receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): c1ccc(-c2ccc3cccnc3n2)cc1
InChIKey: SKVWGHJCDNDXAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc3cccnc3n2)c1
InChIKey: ANJYTIPEHJCPPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 231.26, ALogP 3.17, HBA 3, HBD 0, PSA 49.57, QED 0.65
Compound (SMILES): Cc1cccc(-c2ccc3cccnc3n2)c1
InChIKey: VOPUZVINSLDWHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-c2ccc3cccnc3n2)c1
InChIKey: JUMXQELSAJZAIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc3cccnc3n2)cc1C
InChIKey: HNJUUHIKQMSRFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): c1ccc(-c2cc3ncccc3cn2)cc1
InChIKey: MNKQPAXKRYEBQA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): Cc1cccc(-c2cc3ncccc3cn2)c1
InChIKey: QFKQBMHTZFGQHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1cc(F)cc(-c2cc3ncccc3cn2)c1
InChIKey: ZJIGDEYNCCHRKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 238.26, ALogP 3.74, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): N#Cc1cc(F)cc(-c2cc3ncccc3cn2)c1
InChIKey: PSQNPPVCWZBHDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.25, ALogP 3.31, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): COCOc1cc(C#N)cc(-c2cc3ncccc3cn2)c1
InChIKey: GDBZTNGBLSQNGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.31, ALogP 3.15, HBA 5, HBD 0, PSA 68.03, QED 0.69
Compound (SMILES): COc1cc(C#N)cc(-c2cc3ncccc3cn2)c1
InChIKey: YBYSMAYSUKEUHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 261.28, ALogP 3.18, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](NS(N)(=O)=O)C=C[C@H]1OC(C)=O
InChIKey: HHTMGBZKMBVDFX-BBBLOLIVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 308.31, ALogP -1.44, HBA 7, HBD 2, PSA 134.02, QED 0.47
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](NS(N)(=O)=O)C=C[C@@H]1OC(C)=O
InChIKey: HHTMGBZKMBVDFX-AEJSXWLSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 308.31, ALogP -1.44, HBA 7, HBD 2, PSA 134.02, QED 0.47
Compound (SMILES): COc1cc(OC)cc(-c2cc3ncccc3cn2)c1
InChIKey: HVIBISIIVPOREN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cnc3cccnc3c2)c1
InChIKey: GOWMBIHHRVFADP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 231.26, ALogP 3.17, HBA 3, HBD 0, PSA 49.57, QED 0.65
Compound (SMILES): Cc1cccc(-c2cnc3cccnc3c2)c1
InChIKey: OICHXALTVOUDOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1ccc(-c2cnc3cccnc3c2)cc1C
InChIKey: MGYKFCHFCGICOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64