lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
InChIKey: REUBVRUCQDAYAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 5.27, HBA 5, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: JYYSDZNVELJCGG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.5, ALogP 3.09, HBA 6, HBD 3, PSA 97.86, QED 0.47
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: KUEIHNZYDWMRGR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.51, ALogP 4.32, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of CHOP poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells measured after 30 mins by cAMP substrate based assay
Measurement: EC50 = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): Nc1nc(CNC(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: LXRVEDZSEUTBTI-CEWLAPEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.55, ALogP 3.05, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: QGVXSCKXMINZKP-ISJGIBHGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 450.58, ALogP 3.5, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCC2(CCOC2=O)CC1
InChIKey: XLZXWDOHDWIAJA-RBZQAINGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 448.56, ALogP 3.25, HBA 5, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): CC1(C)CC2(CCN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)CC2)C(=O)O1
InChIKey: ZXBAVROPOWOIGN-ISJGIBHGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 476.62, ALogP 4.03, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCS(=O)(=O)C1CCN(C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)CC1
InChIKey: CWBGLSKJFPRUNU-ICDZXHCJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.64, ALogP 3.12, HBA 5, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-NCIBGLJCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@@H]21
InChIKey: SDPATRJYTSCCAP-JXQUOSBXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1C[C@@H]2[C@H](C1)[C@H]2c1nnco1
InChIKey: XIZLMQMPAXXTME-ZJCHSKCTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.54, ALogP 2.95, HBA 6, HBD 2, PSA 91.49, QED 0.61
Compound (SMILES): CCc1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)o1
InChIKey: SITVNOYPJIHALW-FMZFGDPQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.59, ALogP 3.51, HBA 6, HBD 2, PSA 91.49, QED 0.55
Compound (SMILES): Cn1nnc([C@H]2[C@@H]3CN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)C[C@@H]32)n1
InChIKey: WHNAPNLSRNYPOS-ZJCHSKCTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human beta-2 adrenergic receptor expressed in CHO cell membrane after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.57, ALogP 2.09, HBA 7, HBD 2, PSA 96.17, QED 0.59
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1ccoc1
InChIKey: CDFMVMDCZRHFPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat cortical membrane adenosine A1 receptor by gamma-scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 234.28, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccccc2OC)cc1
InChIKey: ZQUXMBZWIDYSOY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 3.92, HBA 7, HBD 1, PSA 94.17, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(Nc2ccccc2)C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: BMTQTIXCIMFTIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.56, ALogP 5.49, HBA 7, HBD 1, PSA 94.17, QED 0.3
Compound (SMILES): CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1.Cl
InChIKey: AQSOTOUQTVJNMY-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor-related protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O75581
Assay: Binding affinity to human LRP6 expressed in HEK293 cells assessed as inhibition of DKK1/LRP6 interaction using compound pre-treated DKK1 conditioned medium
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 1.76, HBA 6, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: BLDRZOKSSGFKEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LKXXVFHPJYDIBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.64, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: JOXBOGQPSLSFIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.64, ALogP 3.49, HBA 6, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(N(CC2CC2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: KIDWAXFQMIFGTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 488.67, ALogP 5.07, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIKey: HGUWLKIMYDVIHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 474.67, ALogP 3.66, HBA 6, HBD 0, PSA 67.67, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC1CC1)C1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: XIPPMBYEJXCYMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.66, ALogP 5.44, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): Cn1cc(S(=O)(=O)N(CC2CC2)C2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1
InChIKey: GGDBGNYGXSSSQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.66, ALogP 4.03, HBA 6, HBD 0, PSA 67.67, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O
InChIKey: APRUHIYSPZMKAG-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.49, ALogP 5.1, HBA 6, HBD 4, PSA 107.22, QED 0.48
Compound (SMILES): COc1c2c(cc3c1C[C@H](c1ccc(O)cc1O)CO3)OC(C)(C)C=C2
InChIKey: FLKVRTIAGSMQLN-LBPRGKRZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and Dixon plot analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.4, ALogP 4.01, HBA 5, HBD 2, PSA 68.15, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C2(O)COc3cc(O)cc(O)c3C2=O)c1O
InChIKey: QHDOCZYXDGGPOQ-VIZOYTHASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated with substrate for 10 mins followed by protein addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 440.49, ALogP 4.21, HBA 7, HBD 5, PSA 127.45, QED 0.43
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 1 min by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 2 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YCHTXLUGNXQPOD-KHZPMNTOSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of Cy5-[K4]hPP from human NPY4R expressed in CHO cells by flow cytometric analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 1.68, HBA 5, HBD 7, PSA 183.96, QED 0.09
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 2 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VQHNWOOVOKYJNL-MKLILLOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human SK-N-MC cells assessed as kinetically derived dissociation rate constant
Measurement: Kd = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1
InChIKey: AGZXCSVUZRAJTQ-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 423.47, ALogP 3.85, HBA 5, HBD 2, PSA 84.14, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: HSUUGZJTCCXKGS-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 441.46, ALogP 3.99, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: UOMHIBLQLFRGHE-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.52, ALogP 3.29, HBA 6, HBD 3, PSA 110.16, QED 0.73
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIKey: OQCQXSQLVCYSLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 459.4, ALogP 5.18, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CCNC4)ccc21
InChIKey: FKMYXQCCIDUXCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.42, ALogP 4.97, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)CN1
InChIKey: NSHMANQZSCXBCX-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 467.45, ALogP 5.36, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: MZQWCIIFQKKAQS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 439.4, ALogP 4.93, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CCNC6)ccc43)n[nH]2)CC1
InChIKey: CXHHBESKHSJGOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.48, ALogP 3.72, HBA 7, HBD 3, PSA 109.75, QED 0.46
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)no1
InChIKey: SBFPCZNJFKYNLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.48, ALogP 4.24, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C(C)(C)C)on3)c2)CN1
InChIKey: AHXRMIUQZZTDFM-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 446.51, ALogP 4.62, HBA 8, HBD 2, PSA 107.1, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: LGSLBZUSMUWDMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 418.46, ALogP 4.19, HBA 8, HBD 2, PSA 107.1, QED 0.51
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: IFWNPAWLKUVJGK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by automated Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.41, ALogP 3.77, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): CC(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: BZUCTUFPZCONDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 404.43, ALogP 4.02, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1cc2ccccc2s1
InChIKey: NAUSWBWHCCDNIU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Competitive antagonist activity at YFP linked human adenosine A3 receptor expressed in CHO CRE-SPAP cells assessed as inhibition of NECA-induced receptor internalization preincubated for 30 mins followed by addition of NECA measured after 60 mins by H33342 staining-based fluorescence analysis
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 300.41, ALogP 4.49, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1cccc2sc(NC(=O)c3cc4ccccc4s3)nc12
InChIKey: LTMLHZPFVDVWBU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.43, ALogP 4.77, HBA 5, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCc1cc2c(=O)[nH]c(-c3ccoc3)nc2s1
InChIKey: WESMFTUKYUALDR-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Competitive antagonist activity at YFP linked human adenosine A3 receptor expressed in CHO CRE-SPAP cells assessed as inhibition of NECA-induced receptor internalization preincubated for 30 mins followed by addition of NECA measured after 60 mins by H33342 staining-based fluorescence analysis
Measurement: Kd = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 246.29, ALogP 2.81, HBA 4, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: KQYTZJXGFPXBER-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human HeLa-MaTu-ADR matched pair cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 592.34, ALogP 3.64, HBA 5, HBD 4, PSA 136.54, QED 0.3
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: NFJCECRNQNFUMS-LNYXTUESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO-FlpIn cell membranes assessed as inhibition of SNC80-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1015.05
Compound (SMILES): CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCNC(=O)[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(C)[C@@H]5C7)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: ZROXTJPGAFFWJD-RZUSPJENSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-FlpIn cell membranes assessed as inhibition of DAMGO-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1109.44
Compound (SMILES): COc1nnc(OCCCC(=O)NCCCCCCNC(=O)[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(C)[C@@H]4C6)nn1
InChIKey: WAGOKBIKBJNMMA-GPTYAFMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-FlpIn cell membranes assessed as inhibition of DAMGO-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 665.79, ALogP 2.08, HBA 12, HBD 3, PSA 170.15, QED 0.24
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2ccccc2)c1
InChIKey: ATPBILKKUGKQLK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Noncompetitive inhibition of recombinant cN-II (unknown origin) using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analysis
Measurement: Ki = 3355700 nM (pChEMBL 2.4700000286102295)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: BFGRTJZGAMDLML-LAJRHNKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with RXRalpha assessed as RXRalpha recruitment by two-hybrid assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 500.72, ALogP 5.71, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: TUPNTIPXRHKAND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): COc1cccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c1
InChIKey: LRXWJPVDBJVSNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc2c(NCC3CCN(C)CC3)c(Cl)cnc2[nH]1
InChIKey: IYQSKDMFSFWHNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.9, ALogP 4.04, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4cccc(F)c4)nc23)CC1
InChIKey: XRUKZVGICFRAAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.86, ALogP 4.17, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4ccc(S(C)(=O)=O)cc4)nc23)CC1
InChIKey: JNBQEQNFVNJYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 433.97, ALogP 3.44, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): CN1CCC(CNc2c(Cl)cnc3[nH]c(-c4cccc(S(C)(=O)=O)c4)nc23)CC1
InChIKey: AFGFVYNCYAUORQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.97, ALogP 3.44, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: HNAYBEGORFVABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.93, ALogP 4.05, HBA 6, HBD 2, PSA 75.3, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c(C)c1
InChIKey: WYXKVCBANXZZQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.93, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCN(C)CC4)c(Cl)cnc3[nH]2)c1
InChIKey: VHEJPABHDQBDDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.89, ALogP 4.18, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CNc1c(Cl)cnc2[nH]c(-c3ccc(OC)cc3)nc12
InChIKey: AYCQUAHWVZPZPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.74, ALogP 3.33, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3c(NCCO)c(Cl)cnc3[nH]2)cc1
InChIKey: LRHBBOPESUUFOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.76, ALogP 2.69, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): COCCNc1c(Cl)cnc2[nH]c(-c3ccc(OC)cc3)nc12
InChIKey: HAWVTHKSEAHDOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.79, ALogP 3.35, HBA 5, HBD 2, PSA 72.06, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCN(C)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YCSYRANYCZGGLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.87, ALogP 3.79, HBA 5, HBD 2, PSA 66.07, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCN(C(C)=O)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: HSYCBDIXSNVPHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.88, ALogP 3.71, HBA 5, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YNNNBSQQVGIBKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(OCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: UBSGGBCEFHAFLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 372.86, ALogP 3.67, HBA 5, HBD 2, PSA 72.06, QED 0.71
Compound (SMILES): COCCN1CCC(CNc2c(Cl)cnc3[nH]c(-c4ccc(OC)cc4)nc23)CC1
InChIKey: OPJRMKPTAUFGKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.95, ALogP 4.06, HBA 6, HBD 2, PSA 75.3, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCCNC4)c(Cl)cnc3[nH]2)cc1
InChIKey: LQESLWZNQGGWHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(N(C)CC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QOMFBAOWCMRJLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.9, ALogP 3.72, HBA 5, HBD 2, PSA 66.07, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIKey: DXYAYWHIYCPLTL-LNKIKWGQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in calf endotheliocyte assessed as 6keto-PGF1alpha production pretreated for 20 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by radioimmuno assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 569.64, ALogP 4.63, HBA 10, HBD 2, PSA 131.61, QED 0.09
Compound (SMILES): CN(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IZNAFSDUTMZGSF-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.57, ALogP 3.59, HBA 8, HBD 1, PSA 102.4, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3cccc(Br)c3)cc12
InChIKey: NNLAJSUPDKVLFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate assessed as free enzyme preincubated for 5 mins followed by substrate addition measured over 6 mins by Lineweaver Burk plot analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 439.26, ALogP 4.02, HBA 5, HBD 2, PSA 96.3, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: ONXOLONSBJTOEF-DQEYMECFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.57, ALogP 5.63, HBA 6, HBD 2, PSA 96.55, QED 0.33
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4ncccc43)cc2)n1
InChIKey: FQGJDGJXEZTKDW-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]PT-1284 human muscarinic acetylcholine receptor M1 expressed in CHO cell membranes after 90 mins scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.5, ALogP 2.36, HBA 7, HBD 2, PSA 94.2, QED 0.51
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCC2)cc1
InChIKey: CISLNJILBFCUJI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 281.83, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC1CCCN(CCCCCOc2ccc(Cl)cc2)C1
InChIKey: GPTIYOZHRGPQPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC1CCN(CCCCCOc2ccc(Cl)cc2)CC1
InChIKey: OZPNEALQKHYBAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCCC2)cc1
InChIKey: GRIAEUIELDSSBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCC2)c1
InChIKey: LXKXCCJFOWBMCZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1CCCN(CCCCCCOc2cccc(Cl)c2)C1
InChIKey: WBOGZBAYZRFZSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2cccc(Cl)c2)CC1
InChIKey: UPPYCJOYNPALJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCCC2)c1
InChIKey: QDDJKEVJOXDPMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCC2)cc1
InChIKey: SASRGIJMOUBETC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human full length recombinant histamine H3 receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64