lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)C(=O)N[C@H]1CC[C@H]2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN
InChIKey: VOAGBJSUODLHRL-PHZOWCOASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 517.8, ALogP 4.24, HBA 5, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)/C=N/Cc1ccccc1
InChIKey: VQBOVJXLLFBIFJ-ROZDRFSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 603.89, ALogP 6.47, HBA 5, HBD 2, PSA 82, QED 0.26
Compound (SMILES): CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CN
InChIKey: AUUQYFVHVIKAAD-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 515.78, ALogP 4.16, HBA 5, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): CCC(CC)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: UVWRSIFKJSZTKL-KXGINKQYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 530.79, ALogP 4.58, HBA 5, HBD 3, PSA 89.87, QED 0.42
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12
InChIKey: PVHIPYYQTNZMGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.28, ALogP 3.14, HBA 4, HBD 1, PSA 65.09, QED 0.76
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccccc2I)c2ccccc12
InChIKey: OSMVHYMSKLVMLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.28, ALogP 2.98, HBA 4, HBD 1, PSA 65.09, QED 0.65
Compound (SMILES): NCCc1cn(S(=O)(=O)c2cccc(Cl)c2)c2ccccc12
InChIKey: SEAIGDGAJWBDSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.83, ALogP 3.03, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: QJPZZNCRSUFRMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 318.37, ALogP 2.52, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: CEQZERAXKANKQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 334.83, ALogP 3.03, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(I)cc2)c2ccccc12
InChIKey: XRNLLJUFPLPFPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.28, ALogP 2.98, HBA 4, HBD 1, PSA 65.09, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1
InChIKey: XKKWGBDMWUAPLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.41, ALogP 2.69, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1
InChIKey: OVZXCGMNEBKQBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 330.41, ALogP 2.39, HBA 5, HBD 1, PSA 74.32, QED 0.78
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: XJKCUWIKBVSDPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 315.4, ALogP 1.96, HBA 5, HBD 2, PSA 91.11, QED 0.72
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: DCLULEWKNCWYMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.27, ALogP 3.69, HBA 4, HBD 1, PSA 65.09, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCN)c3ccccc32)cc1OC
InChIKey: NXNLNVGGTUZXJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 360.44, ALogP 2.4, HBA 6, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(Cl)s2)c2ccccc12
InChIKey: FSQBPWLJULPEEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.86, ALogP 3.09, HBA 5, HBD 1, PSA 65.09, QED 0.79
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12
InChIKey: HZYPTAOCUMMUQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.31, ALogP 3.2, HBA 5, HBD 1, PSA 65.09, QED 0.75
Compound (SMILES): NCCc1cn(S(=O)(=O)c2cc(Cl)c(Cl)s2)c2ccccc12
InChIKey: MABZHQLBNXZJBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.3, ALogP 3.75, HBA 5, HBD 1, PSA 65.09, QED 0.76
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIKey: GUKLPXXRDXZMIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate measured up to 2 mins by spectrophotometric method
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 286.33, ALogP 0.26, HBA 3, HBD 2, PSA 83.44, QED 0.35
Compound (SMILES): CN1C=C(S(=O)(=O)n2cc(CCN)c3ccccc32)SC1N
InChIKey: ZRRZNRTZCFCZFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 338.46, ALogP 1.04, HBA 7, HBD 2, PSA 94.35, QED 0.86
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIKey: RYBOXBBYCVOYNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): NC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIKey: YUWPKVJHGHLJKW-SEPHDYHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric method
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.35, ALogP 0.43, HBA 3, HBD 2, PSA 83.44, QED 0.27
Compound (SMILES): Cc1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc(C)c3)cc(C#CCCC[n+]3cccc(C)c3)c2)c1.[Br-].[Br-].[Br-]
InChIKey: KIJSXMGLGLBFIY-UHFFFAOYSA-K
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 552.79, ALogP 5.97, HBA 0, HBD 0, PSA 11.64, QED 0.14
Compound (SMILES): C(#Cc1cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].[Br-]
InChIKey: UZRDNGGDNQWREX-UHFFFAOYSA-K
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 739, ALogP 10.05, HBA 0, HBD 0, PSA 11.64, QED 0.07
Compound (SMILES): COc1cc(CN2CCC3(CC2)OC(=O)c2ccccc23)c(OC)c2ccccc12
InChIKey: SRENOBXHPKBXOL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5R
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.48, ALogP 4.52, HBA 5, HBD 0, PSA 48, QED 0.6
Compound (SMILES): COc1cc(CN2CCC(NC(=O)c3ccccc3)CC2)c(OC)c2ccccc12
InChIKey: ZYWMUCGWTQRXLU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5R
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.51, ALogP 4.25, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): COc1cc(CN2CCC(NC(=O)c3ccc(C(C)(C)C)cc3)CC2)c(OC)c2ccccc12
InChIKey: YZEXLDBEKIFCPK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5R
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.62, ALogP 5.55, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)c(OC)c2ccccc12
InChIKey: RVNHMYBNNDTPOX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5R
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.53, ALogP 3.95, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
InChIKey: DARWEDNPGILOPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of radio labeled 11 Tyr SST14 from human SST5 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.91, ALogP 3.84, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cccc(S(C)(=O)=O)c3)CC2)ccc1Cl
InChIKey: WAQMOZNGKRFENV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to human SST5R
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.99, ALogP 3.54, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): [Br-].[Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCc1cc(CCCCC[n+]2cccc3ccccc32)cc(CCCCC[n+]2cccc3ccccc32)c1
InChIKey: YWHLHXDASNWZHK-UHFFFAOYSA-K
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 672.98, ALogP 10.25, HBA 0, HBD 0, PSA 11.64, QED 0.06
Compound (SMILES): [Br-].[Br-].[Br-].c1ccc2c[n+](CCCCCc3cc(CCCCC[n+]4ccc5ccccc5c4)cc(CCCCC[n+]4ccc5ccccc5c4)c3)ccc2c1
InChIKey: ZTWGOPYWTOYGGM-UHFFFAOYSA-K
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 672.98, ALogP 10.25, HBA 0, HBD 0, PSA 11.64, QED 0.06
Compound (SMILES): [Br-].[Br-].[Br-].c1ccc(-c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(-c5ccccc5)c4)cc(CCCCC[n+]4cccc(-c5ccccc5)c4)c3)c2)cc1
InChIKey: FLVIOQRWSIOKQF-UHFFFAOYSA-K
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-gated current by voltage clamp electrophysiology assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 751.1, ALogP 11.79, HBA 0, HBD 0, PSA 11.64, QED 0.05
Compound (SMILES): O=C(/C=C/CCc1ccccc1)CCc1ccccc1
InChIKey: UDNMYDZHPMNIEQ-RIYZIHGNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 264.37, ALogP 4.38, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: XOBSNYRLSVUYKY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.56, ALogP 2.39, HBA 7, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RXFCFGLSOUOCEA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.57, ALogP 2.42, HBA 7, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC#CCN(C)c1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: VYJYRILYFYRPCK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 479.6, ALogP 2.44, HBA 7, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(C(=O)NO)CC1
InChIKey: HPBWNXRDTAWPAP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.57, ALogP 1.39, HBA 8, HBD 4, PSA 145.27, QED 0.27
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCNCC2)cc1
InChIKey: CEVWXUVNZJTNNB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.46, ALogP 0.77, HBA 6, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CIPRRERRNXDHQR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.6, ALogP 1.22, HBA 7, HBD 3, PSA 132.88, QED 0.29
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: CLSBMSGIRGYRMI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 456.57, ALogP 2.08, HBA 7, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: HGILVKJBXAXGDH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 464.59, ALogP 1.94, HBA 6, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: IHSDOJRAORURAS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1
InChIKey: CBEZXYHTYKUDTE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 449.57, ALogP 2.06, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1
InChIKey: DYUKSKSACQYNBM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.55, ALogP 1.67, HBA 6, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): CC#CC(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: UFOCAFMHHPCHKN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CC(C)(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: SVFGAFGHEBEAJE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.64, ALogP 1.97, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: YLRFPZVTHHHQAF-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 397.52, ALogP 1.51, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2ccccc2)n1C
InChIKey: XYRMLZVYRVONRR-PEZBUJJGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.47, ALogP 2.98, HBA 4, HBD 0, PSA 51.43, QED 0.85
Compound (SMILES): CSc1nc(NCCc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: MFMNTKJASBOAKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.96, ALogP 5.32, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(NCCc2ccccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: KJWCAGAIQICXKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): C=CCn1c(C)c(C(C)(C)C)s/c1=N\S(=O)(=O)c1ccccc1
InChIKey: WJCRVNXQQJDQDW-VLGSPTGOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 350.51, ALogP 3.63, HBA 4, HBD 0, PSA 51.43, QED 0.79
Compound (SMILES): CSc1nc(NCCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JBEFUXQRLMDHHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): CSc1nc(NCCc2ccc(Cl)cc2)c2ccn(CC(Cl)c3ccccc3)c2n1
InChIKey: UVNUZNGUCOSYET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.43, ALogP 6.44, HBA 5, HBD 1, PSA 42.74, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2nc(N)nc3ccccc23)cc1
InChIKey: FZUBHKFEMWTARP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 294.31, ALogP 2.47, HBA 5, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): CC(C)=CCn1c(C)c(C(C)(C)C)s/c1=N\S(=O)(=O)c1ccccc1
InChIKey: ZVWHAVPYNIHHPP-ZZEZOPTASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.56, ALogP 4.41, HBA 4, HBD 0, PSA 51.43, QED 0.74
Compound (SMILES): Nc1nc(C(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: FXATZDLBKVHWOG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 264.29, ALogP 2.46, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2ccccc2)n1CC1CC1
InChIKey: HJOUFLQIRMUULA-ZPHPHTNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.54, ALogP 3.86, HBA 4, HBD 0, PSA 51.43, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2nc(N)nc3ccccc23)cc1
InChIKey: JMTYAQKKAFVFGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 278.31, ALogP 2.77, HBA 4, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): CSc1nc(NCCc2ccc(C)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: SNWKJSWMWRHVNL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 438, ALogP 5.49, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): C#CCn1c(C)c(C(C)(C)C)s/c1=N\S(=O)(=O)c1ccccc1
InChIKey: YBENEEPGIVIIQD-VLGSPTGOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 348.49, ALogP 3.08, HBA 4, HBD 0, PSA 51.43, QED 0.8
Compound (SMILES): Nc1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc2n1
InChIKey: DYTZVUGMYADHJM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.18, ALogP 3.23, HBA 4, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): COc1ccc(CCNc2nc(SC)nc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: JFHHIPMWDZMUBP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454, ALogP 5.19, HBA 7, HBD 1, PSA 64.86, QED 0.21
Compound (SMILES): CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1
InChIKey: YSEKYKKBMBRIKI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.42, ALogP 5.84, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): CCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: GWPZAFFIOBYFPC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 438, ALogP 5.57, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)c2nc(=O)[nH]c3ccccc23)cc1
InChIKey: QFELQZNOMCWKOO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 295.3, ALogP 2.18, HBA 4, HBD 2, PSA 84.08, QED 0.78
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cccc3ccccc23)n1CC1CC1
InChIKey: OCZGZWPFOZMXFE-LNVKXUELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.6, ALogP 5.01, HBA 4, HBD 0, PSA 51.43, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1nc(=O)[nH]c2ccccc12
InChIKey: IBKXBRUBWALIOJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 265.27, ALogP 2.18, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): CSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: XNWHPCMDUYIUSL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.39, ALogP 5.79, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2nc(=O)[nH]c3ccccc23)cc1
InChIKey: GOPLEGLBKCFZGX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 279.3, ALogP 2.48, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2ccc3ccccc3c2)n1CC1CC1
InChIKey: MIIFTIYMZBKBTO-LNVKXUELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 414.6, ALogP 5.01, HBA 4, HBD 0, PSA 51.43, QED 0.6
Compound (SMILES): CSc1nc(NCc2ccc(Cl)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: FHERWQASHHLTQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.39, ALogP 5.79, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1nc(=O)[nH]c2ccccc12
InChIKey: ZUVFMSRCRHLJMN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 344.17, ALogP 2.94, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccccc2)c2ccccc2n1
InChIKey: BQZOPXKHGPNWQR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.33, ALogP 2.84, HBA 4, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): O=C(Nc1nc(C(=O)Nc2ccccc2)c2ccccc2n1)c1ccccc1
InChIKey: RQQPFMNLXURQFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABMECA from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 368.4, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VFCMZLUYFAKLPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(NCc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JDCIDTFQSPPSQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(NCc2ccc(F)cc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZDVMCRNBPCIWEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(Cl)cc3)c2n1
InChIKey: JUBQMCOOSJGKFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.39, ALogP 5.79, HBA 6, HBD 1, PSA 55.63, QED 0.22
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: GGEDDOAPJMUBJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 427.94, ALogP 5.28, HBA 6, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZSKSRKTYCCBGOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.36, ALogP 5.93, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CSc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: BEMGXQUJMOKYHT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.91, ALogP 5.41, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: MFKUOFHJCWUBET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.82, ALogP 6.03, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): CSc1nc(Nc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: JYRWBVRMNWJXEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.92, ALogP 5.27, HBA 6, HBD 1, PSA 55.63, QED 0.27
Compound (SMILES): CCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZCXFAEZLYWAZMY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.39, ALogP 6.32, HBA 6, HBD 1, PSA 55.63, QED 0.21
Compound (SMILES): CCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: SQVHDWXVHYTEIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.42, ALogP 6.71, HBA 6, HBD 1, PSA 55.63, QED 0.18
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: NZWFYGUFULGMCI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition human recombinant cSRC using KVEKIGEGTYGVVYK peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.27, ALogP 5.2, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIKey: VHLDCFYRQZGLBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.81, ALogP 6.17, HBA 6, HBD 1, PSA 55.63, QED 0.2
Compound (SMILES): N=C(NCCC[C@H](N)C[C@@H](O)CCCN)N[N+](=O)[O-]
InChIKey: JQJDNJUXEQFXTG-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 276.34, ALogP -1.11, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C[C@H](O)CCCN)N[N+](=O)[O-]
InChIKey: JQJDNJUXEQFXTG-DTWKUNHWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 276.34, ALogP -1.11, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C[C@@H](O)CCN)N[N+](=O)[O-]
InChIKey: MRKNVCRAAKPKPN-YUMQZZPRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 262.31, ALogP -1.5, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): N=C(NCCC[C@H](N)C[C@H](O)CCN)N[N+](=O)[O-]
InChIKey: MRKNVCRAAKPKPN-JGVFFNPUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat brain nNOS expressed in Escherichia coli
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 262.31, ALogP -1.5, HBA 6, HBD 6, PSA 163.32, QED 0.1
Compound (SMILES): O=S(=O)(c1ccccc1F)c1cn(C2CCNC2)c2ncccc12
InChIKey: VNCIUCWRVXNSTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.4, ALogP 2.54, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: BRFIXVBGQJPITO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 345.4, ALogP 2.54, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(c1ccccc1)C(F)(F)F
InChIKey: WLHSXLFNWGZUFE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 356.36, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1)C(F)(F)F
InChIKey: GODVLDDDFMZIIA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.39, ALogP 5.04, HBA 2, HBD 1, PSA 29.46, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cn(C2CCNC2)c2ncccc12
InChIKey: BTGHSCPZVVEEBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 345.4, ALogP 2.54, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: AQDSKRXMNKMXJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 361.85, ALogP 3.06, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1cn(C2CCNC2)c2ncccc12
InChIKey: MIFLVYXEQSRHTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 361.85, ALogP 3.06, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: HBCFYZRDPWRKPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.31, ALogP 3.17, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CCc1ccccc1)C(F)(F)F
InChIKey: RGFOLWPFGMUETK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 384.41, ALogP 5.43, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1cn(C2CCNC2)c2ncccc12
InChIKey: FBTKQDTWXVKYAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 406.31, ALogP 3.17, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CCCc1ccccc1)C(F)(F)F
InChIKey: JMCNSTVMYJKSPB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.44, ALogP 5.82, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1cn(C2CCNC2)c2ncccc12
InChIKey: ZCQPOBYGONRNAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.41, ALogP 3.42, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccccc3)c3cccnc32)C1
InChIKey: JHBBHOBPEAOEFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 341.44, ALogP 2.75, HBA 5, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccccc3F)c3cccnc32)C1
InChIKey: KJXRVQNIBNKBRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 359.43, ALogP 2.88, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cccnc32)C1
InChIKey: FTYFZKOXBSFMGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 359.43, ALogP 2.88, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccc(F)cc3)c3cccnc32)C1
InChIKey: LQWCCRCRJPTNGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.43, ALogP 2.88, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccccc3Cl)c3cccnc32)C1
InChIKey: XUWDAWJSAQOYPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 375.88, ALogP 3.4, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(Cl)c3)c3cccnc32)C1
InChIKey: SQIGGQMSAKYOHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.88, ALogP 3.4, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3ccc(Cl)cc3)c3cccnc32)C1
InChIKey: NXTNPTMFPFGUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 375.88, ALogP 3.4, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1CCC(n2cc(S(=O)(=O)c3cccc(Br)c3)c3cccnc32)C1
InChIKey: AZMWVAJCQCQPGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 420.33, ALogP 3.51, HBA 5, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)c3ccccc3)c3cccnc32)C1
InChIKey: IIIUJAFGZIWHQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.46, ALogP 3.14, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cccnc32)C1
InChIKey: KKHSRRAAPRDEAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 373.45, ALogP 3.27, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CCN1CCC(n2cc(S(=O)(=O)c3cccc(Cl)c3)c3cccnc32)C1
InChIKey: FHAUPUNSUCKXJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.91, ALogP 3.79, HBA 5, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)s1)c1cn(C2CCNC2)c2ncccc12
InChIKey: VZQAAXLQPHFJEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 381.91, ALogP 3.26, HBA 6, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1C)C(F)(F)F
InChIKey: ZEBDSSZIANSDED-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): O=S(=O)(c1cn(C2CCNC2)c2ncccc12)c1cccc2cccnc12
InChIKey: SRQPELDDXIRLNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 378.46, ALogP 2.95, HBA 6, HBD 1, PSA 76.88, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C)c1)C(F)(F)F
InChIKey: ZVKVUVICAMRYKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C)cc1)C(F)(F)F
InChIKey: LQBYHZIKWGDYLT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA labeled Dexamethasone at human glucocorticoid receptor in insect cell
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.41, ALogP 5.35, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCCNC2)c2ncccc12
InChIKey: UEJRENXOUHNGKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 341.44, ALogP 2.79, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3ccccc3)c3cccnc32)C1
InChIKey: ZTPFZEHJSYONHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 369.49, ALogP 3.53, HBA 5, HBD 0, PSA 55.2, QED 0.71