lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1ccccc1Cl
InChIKey: KVDYSDOWSIXKPB-ZHACJKMWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of fluorescence tracer red binding to human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.79, ALogP 3.79, HBA 3, HBD 0, PSA 43.37, QED 0.86
Compound (SMILES): O=c1[nH]c(CSc2nnc(NCC3CCCO3)s2)nc2sc(-c3ccccc3)cc12
InChIKey: KBNGOEJXKREKIB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.61, ALogP 4.39, HBA 9, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
InChIKey: NSBOINOQPZJFJR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.45, ALogP 3.82, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1
InChIKey: WBVMCGIRDDFDDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 526.62, ALogP 5.98, HBA 7, HBD 3, PSA 124.34, QED 0.26
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3ccccc3C(F)(F)F)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: AICCZSDNUXTSKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: QOQUGRJVQKYKFU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: MGQACLBERKFVLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.52, ALogP 6.97, HBA 6, HBD 3, PSA 116.14, QED 0.25
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: IIKOGUBERFKZGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 555.51, ALogP 7.11, HBA 6, HBD 3, PSA 116.14, QED 0.22
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: YMMZSUHTTYMCQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 555.51, ALogP 7.11, HBA 6, HBD 3, PSA 116.14, QED 0.22
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3ccccc3C(F)(F)F)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: CMUMZKPVEHFFQY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: LWHUINHGFIXZQT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2cccc(NC(=O)Cc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: JMUIULLMJWNANL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 536.54, ALogP 6.51, HBA 6, HBD 2, PSA 104.11, QED 0.28
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: OJFKUJDRGJSAQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A375 cells assessed as phosphorylation of MEK after 2 hrs by Western blotting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.53, ALogP 6.65, HBA 6, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)O)c2)c1
InChIKey: OBHQXHLAFSHRPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown origin) expressed in baculovirus system preincubated for 10 mins before substrate addition measured after 20 mins by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.6, ALogP 6.19, HBA 7, HBD 3, PSA 141.41, QED 0.24
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C#N)c2)c1
InChIKey: SCBRZJLDCOOJMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 521.6, ALogP 6.36, HBA 7, HBD 2, PSA 127.9, QED 0.29
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3[N+](=O)[O-])c2)c1
InChIKey: BZNZGSHCDPQKRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.59, ALogP 6.4, HBA 8, HBD 2, PSA 147.25, QED 0.19
Compound (SMILES): COC(=O)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIKey: UVLIORXAVFYPED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate pretreated for 5 mins before substrate addition measured after overnight incubation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 554.63, ALogP 6.28, HBA 8, HBD 2, PSA 130.41, QED 0.25
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1c(O)c2cccnc2n(O)c1=O
InChIKey: ZMWNOXHZOQBNOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 363.73, ALogP 2.06, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c(O)c2cccnc2n(O)c1=O
InChIKey: FWUVZSSWSPORBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 347.28, ALogP 1.55, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1c(O)c2cccnc2n(O)c1=O
InChIKey: OJGJNBQMUGMKTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.28, ALogP 1.55, HBA 6, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c(O)c2cccnc2[nH]c1=O
InChIKey: DRMWNUQBHMJKHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 331.28, ALogP 1.84, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1cc2cccc(O)c2n(O)c1=O
InChIKey: FLUZFOGDWLGQJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.74, ALogP 2.67, HBA 5, HBD 3, PSA 91.56, QED 0.62
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cc2cccc(O)c2n(O)c1=O
InChIKey: RTZZCXRVKNMTNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 346.29, ALogP 2.15, HBA 5, HBD 3, PSA 91.56, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cc2cccc(O)c2n(O)c1=O
InChIKey: FYXNVPHVFOQGSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.29, ALogP 2.15, HBA 5, HBD 3, PSA 91.56, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1cc2cccnc2n(O)c1=O
InChIKey: AGNMEEDGMFYGNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.73, ALogP 2.36, HBA 5, HBD 2, PSA 84.22, QED 0.71
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cc2cccnc2n(O)c1=O
InChIKey: MGMJKJHYVGBQKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 331.28, ALogP 1.84, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)cc1F)c1cc2cccnc2n(O)c1=O
InChIKey: VLKPQQHJINFIPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing activity using [32P]-labeled oligonucleotide as substrate after 2 hrs by densitometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.28, ALogP 1.84, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccc(OC)cc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: OKFIFOVPJGPEJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(OC)c3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: DUVNCSZVWYCEFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(OC)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: DUVNCSZVWYCEFO-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3OC)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: ROUVHHDFGPIGDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 505.73, ALogP 4.79, HBA 7, HBD 1, PSA 57.86, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccc(O)cc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: REXNUHWKUQIBGM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: VITUDJAVASFPKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VITUDJAVASFPKN-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: VITUDJAVASFPKN-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3O)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: LZNAQHMBOAXWGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCCCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: DEEUBMPGKJRJJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 519.76, ALogP 5.27, HBA 7, HBD 2, PSA 68.86, QED 0.36
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NZNVZUJZWZCRSP-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 485.67, ALogP 5.16, HBA 5, HBD 2, PSA 50.18, QED 0.46
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2O)CC1)C1CCc2nc(N)sc2C1
InChIKey: KVOQSAUGHJIHLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 491.71, ALogP 4.49, HBA 7, HBD 2, PSA 68.86, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)ncc2C1
InChIKey: ZZHXEFFSUPBZMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 470.67, ALogP 4.12, HBA 6, HBD 1, PSA 61.52, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)C1CCc2nc(N)ncc2C1
InChIKey: WWGOQPRTIDCRKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 13121 nM (pChEMBL 4.880000114440918)
Descriptors: MW 486.66, ALogP 3.82, HBA 7, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: STHBEDQEROPZSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 503.72, ALogP 4.42, HBA 6, HBD 1, PSA 65.7, QED 0.49
Compound (SMILES): CN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIKey: FWDOTRBSNDBFMN-UHFFFAOYSA-N
Target: Serotonin 4 (5-HT4) receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q253
Assay: Binding affinity to 5HT4 receptor in pig striatal membranes
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 340.81, ALogP 2.19, HBA 6, HBD 1, PSA 74.02, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)nn23)cc1
InChIKey: ONFKCHIVKBXORY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 466.49, ALogP 5.56, HBA 5, HBD 2, PSA 101.13, QED 0.29
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)cc3)CC2)C1
InChIKey: JBZBOOYFIKNESP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439, ALogP 5.82, HBA 3, HBD 1, PSA 43.78, QED 0.64
Compound (SMILES): CC(C)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZYGVPVPZEFXKCB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 767.34, ALogP 7.36, HBA 8, HBD 2, PSA 115.89, QED 0.22
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccccc1
InChIKey: CYFSJAFYQGQFBA-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 657.76, ALogP 4.39, HBA 9, HBD 2, PSA 121.88, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: WDHCLDUKGHLEOU-MRXNPFEDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 553.65, ALogP 2.92, HBA 8, HBD 2, PSA 118.8, QED 0.43
Compound (SMILES): Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(S(=O)(=O)C(F)(F)F)c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
InChIKey: CRNNCRCMTDTZNI-PSXMRANNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1016.15
Compound (SMILES): Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
InChIKey: BNBDPYUSBJEPGX-UUWRZZSWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 887.05, ALogP 8.72, HBA 12, HBD 3, PSA 185.48, QED 0.03
Compound (SMILES): Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
InChIKey: NMAGOTOFXZWHKE-PGUFJCEWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bid from GST-tagged human Mcl-1 expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 901.08, ALogP 9.03, HBA 12, HBD 3, PSA 185.48, QED 0.03
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: QBITUTDDFZQXDO-HHHXNRCGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.58, ALogP 5.12, HBA 4, HBD 1, PSA 56.49, QED 0.6
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: QBITUTDDFZQXDO-MHZLTWQESA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.58, ALogP 5.12, HBA 4, HBD 1, PSA 56.49, QED 0.6
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(N)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: AUWUGRCKTQSGJY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 417.6, ALogP 5.08, HBA 4, HBD 1, PSA 62.28, QED 0.61
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@@](N)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: AUWUGRCKTQSGJY-HHHXNRCGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.6, ALogP 5.08, HBA 4, HBD 1, PSA 62.28, QED 0.61
Compound (SMILES): O=C(O)c1cc(-c2cccc3ccccc23)ccc1O
InChIKey: REHHUONKBGIXRC-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 264.28, ALogP 3.91, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)ccc1O
InChIKey: NMQDHXHZIIBLOZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 320.34, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(F)cc(F)cc3F)nc3ccncc3c12
InChIKey: IEKOMPUUUZHZLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.28, ALogP 3.63, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(F)cc3Cl)nc3ccncc3c12
InChIKey: CODIBUDSZRMNBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.19, ALogP 4.66, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cncc3Cl)nc3ccncc3c12
InChIKey: VQNQLGQGLJSCSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.19, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)nc3ccncc3c12
InChIKey: XVFQKMDYUHFDTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.2, ALogP 5.42, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(C(F)(F)F)cc3Cl)nc3ccncc3c12
InChIKey: XDVPPCRXMKACCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 425.2, ALogP 5.54, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(F)cccc3C(F)(F)F)nc3ccncc3c12
InChIKey: ZKARUZSOFAZGMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.3, ALogP 4.37, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): CC(O)c1cc(Cl)c(Nc2nc3ccncc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIKey: BRBXDSJWXHVEHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.25, ALogP 4.58, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CC(C)(O)c1cc(Cl)c(Nc2nc3ccncc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIKey: GQLLFQLMJSBBNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 415.28, ALogP 4.75, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(-c4ccn[nH]4)cc3Cl)nc3ccncc3c12
InChIKey: VINIUFYOSWAWBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 423.26, ALogP 4.91, HBA 5, HBD 3, PSA 99.35, QED 0.36
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(C(O)C(F)F)cc3Cl)nc3ccncc3c12
InChIKey: SRKIVHVOPUXVOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 437.23, ALogP 4.82, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Nc2nc3ccncc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIKey: WJKYXXHHDXZQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 436.28, ALogP 3.17, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): CC(C)[C@H](Nc1nc2ccncc2c2c(=O)[nH]ccc12)C(F)(F)F
InChIKey: TVSDLBOZXLYNDG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.32, ALogP 3.47, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(F)cc(F)cc3Cl)nc3ccncc3c12
InChIKey: LCXFJNAPNKZSFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 358.74, ALogP 4.15, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)C(=O)O)cccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: NUVOUOHXOKZTQW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): Cc1cc2cc(NC(=O)C(=O)O)ccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: STBCNYZBINGINI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: QOWDVYZPDZEOEA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): CC(C)c1cc(Cn2ccc3c(NC(=O)C(=O)O)cccc32)ccc1O
InChIKey: AHPLOHJAEWIFEV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.39, ALogP 3.54, HBA 4, HBD 3, PSA 91.56, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)CC(=O)O)cccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: RANBHGYNNSPWIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.44, ALogP 4.24, HBA 4, HBD 3, PSA 91.56, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: XSZSWHNJVRGLOK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.44, ALogP 4.24, HBA 4, HBD 3, PSA 91.56, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: KSFDKGYUJXZKTH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human recombinant TRalpha1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.42, ALogP 4.45, HBA 3, HBD 2, PSA 62.46, QED 0.72
Compound (SMILES): Cc1c(CCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: UCFNGFLMPGVJJA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human recombinant TRalpha1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.45, ALogP 4.84, HBA 3, HBD 2, PSA 62.46, QED 0.67
Compound (SMILES): Cc1c(CCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: PYFRUYFQSHPGDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human recombinant TRalpha1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.47, ALogP 5.23, HBA 3, HBD 2, PSA 62.46, QED 0.6
Compound (SMILES): Cc1c(CCCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: KYMRCMVDQPTGCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human recombinant TRalpha1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.5, ALogP 5.62, HBA 3, HBD 2, PSA 62.46, QED 0.5
Compound (SMILES): Cc1c(CC(=O)NCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: CVZOTYYXHQFFDK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.47, ALogP 3.57, HBA 4, HBD 3, PSA 91.56, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: KQSGCLVFDFNDIM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRalpha1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 3.64, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): CC(=O)O.CS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: DWZWKIJGNMJFHV-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.67, ALogP 3.51, HBA 7, HBD 4, PSA 116.09, QED 0.25
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
InChIKey: VVUGQHSQCFTHGT-CZCBIWLKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.76, ALogP 4.82, HBA 7, HBD 4, PSA 116.09, QED 0.2
Compound (SMILES): CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(S(=O)(=O)C2CCCC2)c1
InChIKey: UKZFUCLKGYORJG-YNMZEGNTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 561.79, ALogP 5.13, HBA 7, HBD 4, PSA 116.09, QED 0.19
Compound (SMILES): CC(=O)O.O=S(=O)(c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1)C1CCCC1
InChIKey: DQXJQKYCHCEZCV-CZCBIWLKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.76, ALogP 4.82, HBA 7, HBD 4, PSA 116.09, QED 0.2
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCCC1
InChIKey: XGUUVCHIJQZJQA-YNMZEGNTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.79, ALogP 5.21, HBA 7, HBD 4, PSA 116.09, QED 0.18
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CC=CC1
InChIKey: QJLFVHRIPWPVGX-CZCBIWLKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 545.74, ALogP 4.6, HBA 7, HBD 4, PSA 116.09, QED 0.16
Compound (SMILES): CC(=O)O.O=S1(=O)CCc2ccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)cc21
InChIKey: ZWYFOZRMWRZXRX-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.68, ALogP 3.44, HBA 7, HBD 4, PSA 116.09, QED 0.26
Compound (SMILES): O=CO.O=S1(=O)CCCc2ccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)cc21
InChIKey: UCSRCNDVOKNFMP-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.7, ALogP 3.83, HBA 7, HBD 4, PSA 116.09, QED 0.25
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C
InChIKey: NHBJTTGFHCHQHS-VZTVMPNDSA-N
Target: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of recombinant C-terminal truncated human SPC6 expressed in drosophila Schneider 2 cells after 1 hr by spectrofluorometry
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 744.43, ALogP 1.19, HBA 8, HBD 11, PSA 283.29, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NOQKKGLLEPBIAP-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1268.55
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N
InChIKey: FEFCSKQJELLZOL-AZWWYLJXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1122.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SFJBLMMPANHNRF-KHLMYIKTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1143.42
Compound (SMILES): CC(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QODDQNZLKJSUEE-WZACZQKUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1298.58
Compound (SMILES): CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
InChIKey: VSVORQIMRUVRPE-MMPYLIGOSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase-alpha (unknown origin) assessed as incorporation of Br(d)UTP by colorimetric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 526.74, ALogP 6.16, HBA 7, HBD 0, PSA 68.73, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XRJPXSNXMMSPIZ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 480.57, ALogP 3.18, HBA 8, HBD 3, PSA 130.6, QED 0.4
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1
InChIKey: WLOQAXMSIZTZAD-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 454.53, ALogP 2.39, HBA 8, HBD 3, PSA 130.6, QED 0.43
Compound (SMILES): CCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1
InChIKey: CBQUMBQBJNWZKK-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.55, ALogP 2.78, HBA 8, HBD 3, PSA 130.6, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XUUJHESXLQZPNS-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 482.58, ALogP 3.02, HBA 8, HBD 3, PSA 130.6, QED 0.38
Compound (SMILES): CN(C)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN(C)C)C5=O
InChIKey: ASCSVRAUWKNNCO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 phosphorylation in human PANC1 cells by Western blotting analysis in normoxia condition
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.65, ALogP 4.83, HBA 6, HBD 0, PSA 81.24, QED 0.15
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CHIUPZSZKBJIHD-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.61, ALogP 3.73, HBA 8, HBD 3, PSA 130.6, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(C4CCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MVXQVVQLQJVLFJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 480.57, ALogP 3.09, HBA 8, HBD 3, PSA 130.6, QED 0.4