lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(Cl)cc1)C(F)(F)F
InChIKey: BJSHRSBHYAVRGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 351.74, ALogP 3.74, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1cccc(Br)c1)C(F)(F)F
InChIKey: WYMPMNZWERFHGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.19, ALogP 3.85, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccncc1Nc1ccc(Br)cc1)C(F)(F)F
InChIKey: BPNCIVZQFUIDBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.19, ALogP 3.85, HBA 4, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: PJYHHWIDLOBSMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 331.32, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1cc(=O)oc2c3c(ccc12)OCC(CO)(CN1CCCC1)C3=O
InChIKey: CORVLFNLKHBNBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 343.38, ALogP 1.75, HBA 6, HBD 1, PSA 79.98, QED 0.86
Compound (SMILES): CCOCC1(CN2CCOCC2)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: NNAGOCOSLUKCIS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 387.43, ALogP 2.03, HBA 7, HBD 0, PSA 78.21, QED 0.73
Compound (SMILES): CCOCC1(CN2CCCCC2)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: GPUMQWDWNBSHCU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 385.46, ALogP 3.19, HBA 6, HBD 0, PSA 68.98, QED 0.74
Compound (SMILES): CCOCC1(CN2CCCC2)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: CKPMOWXBASFJMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 82700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 371.43, ALogP 2.8, HBA 6, HBD 0, PSA 68.98, QED 0.75
Compound (SMILES): CCOCC1(CN(CC)CC)COc2ccc3c(C)cc(=O)oc3c2C1=O
InChIKey: XOMRRNAJGVDHKE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 373.45, ALogP 3.04, HBA 6, HBD 0, PSA 68.98, QED 0.7
Compound (SMILES): O=c1c(Cl)c(OCc2ccccc2)ccn1Cc1ccccc1
InChIKey: ILUGJQHMRUPEDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.8, ALogP 4.13, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c(I)c(OCc2ccccc2)ccn1Cc1ccccc1
InChIKey: NEZIZFKTRZDBMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.25, ALogP 4.08, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): O=c1c(Br)c(OCc2ccc(Cl)cc2)ccn1Cc1ccc(F)cc1
InChIKey: WLKDULJWQHUUCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.68, ALogP 5.03, HBA 3, HBD 0, PSA 31.23, QED 0.58
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2)ccn1Cc1cccc(F)c1
InChIKey: PYJZBBGMYAYLMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 406.23, ALogP 4.52, HBA 3, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): Clc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: VVBYXJYBLBPAEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.13, ALogP 2.8, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): N#Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIKey: SVLJXHFTHQDAFA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 282.69, ALogP 2.02, HBA 6, HBD 0, PSA 72.32, QED 0.49
Compound (SMILES): Cc1cccc(-c2ncn3c2Cn2ncnc2-c2cc(Cl)ccc2-3)n1
InChIKey: USGILMBYCWJAQO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 348.8, ALogP 3.52, HBA 6, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): Cc1nc(-c2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)no1
InChIKey: RCZMTZGAJGJJDL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 323.29, ALogP 1.99, HBA 8, HBD 0, PSA 87.45, QED 0.47
Compound (SMILES): Brc1ccc2c(c1)-c1ncnn1Cc1c(-c3cccs3)ncn1-2
InChIKey: HLLKHMKQKCBMLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.26, ALogP 3.98, HBA 6, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1nccc1-c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: GPVVRPMOSQNFDF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.23, ALogP 2.66, HBA 7, HBD 0, PSA 66.35, QED 0.45
Compound (SMILES): CCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: UUECBSKEZOTDMO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 418.56, ALogP 3.69, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): CCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: SNMXKCDQIXPZQR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.59, ALogP 4.08, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): CCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: OHHPMYFHWIOTHI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.64, ALogP 4.86, HBA 4, HBD 4, PSA 113.32, QED 0.34
Compound (SMILES): CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: JUSWVBLRUTYIKQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.55, ALogP 4.41, HBA 4, HBD 4, PSA 113.32, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: VICICSWBAZDVMI-WPRPVWTQSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 321.47, ALogP -0.22, HBA 5, HBD 4, PSA 101.29, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UJOWAJHFKPNLAW-BQBZGAKWSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 337.42, ALogP -1.4, HBA 6, HBD 5, PSA 138.59, QED 0.31
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccncc2)no1
InChIKey: DWVNKZJYXAUGJZ-LXKWBGADSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2cccnc2)no1
InChIKey: OGMBKJCSYTUQFC-DKXPKDADSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cc(-c2ccccn2)no1
InChIKey: ZBEFUSRQZRYVKA-LAYTVVDLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.55, ALogP 4.46, HBA 6, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-ZRPHXERHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cn1
InChIKey: JBNKDLSXXFKNCX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 295.35, ALogP 2.96, HBA 5, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OCC(C)C)nc3)n[nH]2)ccn1
InChIKey: SYKIMJPTDXJGOG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.37, ALogP 3.27, HBA 5, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): CC(C)COc1ccc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)cn1
InChIKey: LNURCRVLTSFAGU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 320.36, ALogP 2.84, HBA 6, HBD 1, PSA 100.37, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1Cl
InChIKey: XBLQXMPXLIXPIE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 301.69, ALogP 3.1, HBA 5, HBD 1, PSA 97.6, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIKey: APEGWIFEFCAQQV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.72, ALogP 3.4, HBA 5, HBD 1, PSA 97.6, QED 0.59
Compound (SMILES): COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIKey: XQGZFJDFNCJRDP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 297.27, ALogP 2.45, HBA 6, HBD 1, PSA 106.83, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FRDOPYUUNJUZKI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 543.69, ALogP 4.65, HBA 9, HBD 1, PSA 103.13, QED 0.39
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F
InChIKey: IEMOENSJCRZHOW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.02, ALogP 4.14, HBA 8, HBD 2, PSA 119.92, QED 0.43
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl
InChIKey: HXNRUSVXJFFABV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.34, ALogP 5.61, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC
InChIKey: STGHOEAVSSPORB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 540.65, ALogP 3.85, HBA 10, HBD 2, PSA 123.75, QED 0.31
Compound (SMILES): Cc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: JXSVJEKTMZHWFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 331.32, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: YNIHZRKWZCFFTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.32, ALogP 3.4, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CCc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: WSKYPJGASMQVQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 345.35, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): CCc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: QLTCWWAGNSYHAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.35, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): CCc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: YVHLXYXUEUOZHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 345.35, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): COc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F
InChIKey: DZCQFLHWKICSAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.32, ALogP 3.1, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2F)ccn1Cc1cccc(F)c1
InChIKey: JURCTYDNVUPMHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.22, ALogP 4.66, HBA 3, HBD 0, PSA 31.23, QED 0.6
Compound (SMILES): C=Cc1c(OCc2ccccc2)ccn(Cc2ccccc2)c1=O
InChIKey: RMIINZSMODUZJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 317.39, ALogP 4.12, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): CCc1c(OCc2ccccc2)ccn(Cc2ccccc2)c1=O
InChIKey: RXBMFMLJAOKYOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.4, ALogP 4.04, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): Cc1c(OCc2ccccc2)ccn(Cc2ccccc2)c1=O
InChIKey: XTYDPQGEIHWUMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 305.38, ALogP 3.78, HBA 3, HBD 0, PSA 31.23, QED 0.72
Compound (SMILES): O=c1c(C(F)(F)F)c(OCc2ccccc2)ccn1Cc1cccc(F)c1
InChIKey: QYYSKRXDEFAZEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.34, ALogP 4.63, HBA 3, HBD 0, PSA 31.23, QED 0.61
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIKey: KDUFISFQSHXSHF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 237.27, ALogP 1.8, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2
InChIKey: YSLDYJOGEQZLDN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 255.26, ALogP 1.94, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: PVBWXOPKUUTANH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(I)ccc1-2
InChIKey: HFRRPIOHPBZYIO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 363.16, ALogP 2.41, HBA 5, HBD 0, PSA 48.53, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)-c1ncnn1Cc1c(C)ncn1-2
InChIKey: INPSWSQUPKQGLM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 251.29, ALogP 2.11, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(C(F)F)ccc1-2
InChIKey: YDFQRORJGILBAY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 287.27, ALogP 2.74, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(C(F)(F)F)ccc1-2
InChIKey: UXDCBZMQXHZPQE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 305.26, ALogP 2.82, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RECHLGGTCHLDFL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.58, ALogP 4.09, HBA 4, HBD 4, PSA 113.32, QED 0.41
Compound (SMILES): CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCCc3ccccc3)cc2)cc1
InChIKey: OCWUSFSHBFAEPN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 466.61, ALogP 4.13, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: ODGBZZJHOIRPLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 452.58, ALogP 4.72, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)c1
InChIKey: BUGHOTXIKABESE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.58, ALogP 4.72, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H]1CCCC[C@@H]1C(=O)c1ccc(Cl)cc1
InChIKey: ILDMHYFHSBBUCU-MUVXKPORSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 5 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.12, ALogP 6.43, HBA 4, HBD 1, PSA 80.31, QED 0.3
Compound (SMILES): COc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1[N+](=O)[O-]
InChIKey: ZHCKPBKNEQACID-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.3, ALogP 2.76, HBA 6, HBD 1, PSA 106.83, QED 0.59
Compound (SMILES): CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N
InChIKey: GMHOFAKYMWZDBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 319.37, ALogP 3.44, HBA 5, HBD 1, PSA 87.48, QED 0.78
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccnc(Cl)c3)n2)ccn1
InChIKey: UGTYPRAMKKJBJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 271.71, ALogP 2.89, HBA 4, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
InChIKey: FABHJNZNOHUOSL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.52, ALogP 3.94, HBA 7, HBD 2, PSA 102.85, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(C(=O)O)ccc4o3)CC2)cc(OCC)c1Cl
InChIKey: DDDLCIAZEXUUFD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.96, ALogP 5.05, HBA 7, HBD 2, PSA 97.06, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl
InChIKey: MUGBUVZHEILUBD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.9, ALogP 4.65, HBA 6, HBD 2, PSA 87.83, QED 0.56
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)cc(OCC)c1F
InChIKey: GPUPSEARQVSUKB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.5, ALogP 4.54, HBA 7, HBD 2, PSA 97.06, QED 0.48
Compound (SMILES): COc1cccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)c1
InChIKey: AVACRGXQKYUNIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.32, ALogP 3.1, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): COc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: GDUSIQDNSPJJLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.32, ALogP 3.1, HBA 5, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccccc1
InChIKey: QOJPQADRTOBBQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.32, ALogP 2.2, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccccc1Cl
InChIKey: YFULQFFHNIVGPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 297.77, ALogP 2.85, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1cccc(Cl)c1
InChIKey: VHVRQMAMHSTXLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.77, ALogP 2.85, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccc(Cl)cc1
InChIKey: JIWYVCWNXNRMFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 297.77, ALogP 2.85, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1cccc(Br)c1
InChIKey: QROHRQYUKYLARD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 20020 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.22, ALogP 2.96, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): N#Cc1c(OCc2ccc(F)cc2F)ccn(Cc2cccc(F)c2)c1=O
InChIKey: JPKOUXZOOCGXJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 370.33, ALogP 3.76, HBA 4, HBD 0, PSA 55.02, QED 0.69
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C#N
InChIKey: IEDSFKUOLQRVGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.26, ALogP 4.7, HBA 4, HBD 0, PSA 55.02, QED 0.57
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C#N)c1
InChIKey: BZZUVLCCDXIIPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.26, ALogP 4.7, HBA 4, HBD 0, PSA 55.02, QED 0.57
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C#N)cc1
InChIKey: VCPUBNUGXTXHRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.26, ALogP 4.7, HBA 4, HBD 0, PSA 55.02, QED 0.57
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C(N)=O
InChIKey: RGZWOMIPFLICAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.28, ALogP 3.92, HBA 4, HBD 1, PSA 74.32, QED 0.6
Compound (SMILES): COc1ccc2c(c1)-c1ncnn1Cc1c(C)ncn1-2
InChIKey: JTRKASCTFFUEOZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 267.29, ALogP 1.81, HBA 6, HBD 0, PSA 57.76, QED 0.53
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(OC(F)F)ccc1-2
InChIKey: LFLICTDWQAOXRZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 303.27, ALogP 2.4, HBA 6, HBD 0, PSA 57.76, QED 0.57
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc1-2
InChIKey: WCWBZWWIBIRQCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.26, ALogP 2.7, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1cccc(F)c1-2
InChIKey: XPCQOECMDMFUBN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 255.26, ALogP 1.94, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1c(F)cccc1-2
InChIKey: RKWZHLJYVXAQQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 255.26, ALogP 1.94, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1c(Cl)cccc1-2
InChIKey: UMQUUXLLUHJNGK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1ccccc1-2
InChIKey: NIPWDBCEPCGPGH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 257.68, ALogP 2.15, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)cc1
InChIKey: APRNMJWYFKJVAT-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.58, ALogP 4.72, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)cc1
InChIKey: SGGWRHXGTQJUTQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 466.61, ALogP 4.97, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)cc1
InChIKey: RFGKYVKBBOHMEL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.63, ALogP 5.53, HBA 4, HBD 4, PSA 113.32, QED 0.34
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)cc1
InChIKey: TYKABRYDMFEULN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.66, ALogP 5.75, HBA 4, HBD 4, PSA 113.32, QED 0.29
Compound (SMILES): CCCCCCCN(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NLFGKFYJKFIZBY-QJDMKIOZSA-N
Target: 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P56937
Assay: Inhibition of human 17beta-HSD7 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol after 7 hrs
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.69, ALogP 6.12, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)ccn1
InChIKey: ICBXUMKVORWQHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 262.28, ALogP 2.11, HBA 5, HBD 1, PSA 91.14, QED 0.76
Compound (SMILES): CSc1cc(-c2nc(-c3ccnc(C)c3)n[nH]2)ccn1
InChIKey: WZDAYXIFFGXANA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.36, ALogP 2.96, HBA 5, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccnc(-c4ccccc4)c3)n2)ccn1
InChIKey: LHFJTLLGOOHVRR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 313.36, ALogP 3.9, HBA 4, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccnc(OCC(C)C)c3)n2)ccn1
InChIKey: VIKIAMMPQDBLGX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 309.37, ALogP 3.27, HBA 5, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccnc(SCC(C)C)c3)n2)ccn1
InChIKey: SVPJHSJMXKASLF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 325.44, ALogP 3.99, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Nc1ccc(Br)cc1
InChIKey: HIYLHOMIZRMDED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 342.22, ALogP 2.96, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccccc1Nc1cnccc1NS(C)(=O)=O
InChIKey: BZLAZSCSSCESCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 277.35, ALogP 2.51, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1cccc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: HHVZVZROMKWNAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 277.35, ALogP 2.51, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1
InChIKey: QUVHDJSZHHKWSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 277.35, ALogP 2.51, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CCc1ccccc1Nc1cnccc1NS(C)(=O)=O
InChIKey: TWEXZJQAVDRTRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 291.38, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCc1cccc(Nc2cnccc2NS(C)(=O)=O)c1
InChIKey: ZLLFDDWDIHEBRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 60390 nM (pChEMBL 4.21999979019165)
Descriptors: MW 291.38, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCc1ccc(Nc2cnccc2NS(C)(=O)=O)cc1
InChIKey: NSJUWRLCXVJHGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 291.38, ALogP 2.76, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCCC2)CC3)cc1
InChIKey: XKLUUIKSEPOBCP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.63, ALogP 5.17, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(CC2CCOC2)CC3)cc1
InChIKey: VXQFXXSVHLFFQD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.63, ALogP 4.27, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCN(C)CC2)CC3)cc1
InChIKey: ZYCQPGXVJBKVKJ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.67, ALogP 4.32, HBA 4, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(N)=O)c1
InChIKey: LWSGIZCOBNMXTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 463.28, ALogP 3.92, HBA 4, HBD 1, PSA 74.32, QED 0.6
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(N)=O)cc1
InChIKey: PHGFIDCHPGXZAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.28, ALogP 3.92, HBA 4, HBD 1, PSA 74.32, QED 0.6
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)N(C)C)c1
InChIKey: LSNZMLIZAVEKDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 491.33, ALogP 4.53, HBA 4, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1
InChIKey: KEPLONZHLUBUHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 491.33, ALogP 4.53, HBA 4, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
InChIKey: RFSMUFRPPYDYRD-CALCHBBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: VQZIREYXUVLDGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.42, ALogP 3.6, HBA 6, HBD 1, PSA 74.07, QED 0.77
Compound (SMILES): Fc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: XXAHGANHKMWQKV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from human GABA alpha-5-beta-3-gamma-2 receptor expressed in insect SF9 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 275.67, ALogP 2.29, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIKey: LLJUUCOIBTZXIJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 336.58, ALogP 2.91, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): N#Cc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: SSSRWURHRSXSDC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 282.69, ALogP 2.02, HBA 6, HBD 0, PSA 72.32, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: CTUHONHSSVIYTN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 271.71, ALogP 2.45, HBA 5, HBD 0, PSA 48.53, QED 0.49
Compound (SMILES): FC(F)c1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2
InChIKey: HZDFUJFVZWUGMH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 307.69, ALogP 3.08, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): Clc1ncn2c1Cn1ncnc1-c1cc(C3CC3)ccc1-2
InChIKey: AETXHLUBKZXEAA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 297.75, ALogP 3.02, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1
InChIKey: MYUCGCWNJHYMHV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.66, ALogP 5.71, HBA 4, HBD 4, PSA 113.32, QED 0.34
Compound (SMILES): CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccc4ccccc34)cc2)cc1
InChIKey: WBUKTLQDMQDLJA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.64, ALogP 5.24, HBA 4, HBD 4, PSA 113.32, QED 0.26
Compound (SMILES): CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C)c3cccc4ccccc34)cc2)cc1
InChIKey: DOCCZRBITWYFJS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.69, ALogP 5.98, HBA 4, HBD 4, PSA 113.32, QED 0.22