lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc3cc2CCc2cccc(c2)Nc2nc(ncc2Cl)N3)CC1
InChIKey: RHSIIHDRBGUMAX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.95, ALogP 4.47, HBA 6, HBD 2, PSA 56.32, QED 0.61
Compound (SMILES): COc1ccc2cc1Nc1nc(ncc1Cl)Nc1cccc(c1)CC2
InChIKey: YRYMEBBSKQQRKU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.83, ALogP 4.72, HBA 5, HBD 2, PSA 59.07, QED 0.66
Compound (SMILES): COc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCOCC3)c(c1)CC2
InChIKey: OUEYLOVIVHJKFV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.93, ALogP 4.56, HBA 7, HBD 2, PSA 71.54, QED 0.61
Compound (SMILES): COc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIKey: JFIOXJDLOAVMBY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 450.97, ALogP 4.48, HBA 7, HBD 2, PSA 65.55, QED 0.6
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCOCC1
InChIKey: HFWSSTSNALJTOM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 510.66, ALogP 5.26, HBA 6, HBD 0, PSA 58.56, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(C(=C3CCN(Cc4cscn4)CC3)c3cccc4cccnc34)cc2)CC1
InChIKey: WZEKVKYZWVQTGZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 523.71, ALogP 5.18, HBA 6, HBD 0, PSA 52.57, QED 0.36
Compound (SMILES): O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCC(O)CC1
InChIKey: BXROQSXLYZDORH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 524.69, ALogP 5.39, HBA 6, HBD 1, PSA 69.56, QED 0.38
Compound (SMILES): CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIKey: ZJKUETLEJYCOBO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 498.65, ALogP 4.85, HBA 6, HBD 1, PSA 69.56, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccn2)cc1
InChIKey: BQLCODXUHBHTCW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 349.48, ALogP 3.75, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2ccccn2)cc1
InChIKey: MLCSQCQQXKVRFQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 446.62, ALogP 5.12, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2ccccn2)cc1
InChIKey: ARTNWBGMVYZVIZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled iodinated deltorphin 2 from delta opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 418.57, ALogP 4.34, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): CC1(C)CNC(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DHXKQLDYKJLADA-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 298.26, ALogP 2.48, HBA 3, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Br)cc2)S1
InChIKey: WOJYBXTWFNRUTA-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetry
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 284.13, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCOC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey: PIPVNMOXKPPQBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetry
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 311.34, ALogP 3.57, HBA 5, HBD 0, PSA 67.97, QED 0.63
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: JSDUDTFXRSCOHV-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MLIRIWBFADTRLZ-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.49, ALogP 4.78, HBA 7, HBD 3, PSA 93.68, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nonc1O
InChIKey: SYZRMPPEMZWUSK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 273.17, ALogP 2.05, HBA 5, HBD 2, PSA 88.25, QED 0.87
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1nonc1O
InChIKey: AIEVBDCDOIKIIK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 281.27, ALogP 2.69, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1nonc1O
InChIKey: ZNKLZJHDLNMUCB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.27, ALogP 2.69, HBA 5, HBD 2, PSA 88.25, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1nonc1O
InChIKey: NKEASJIPNFEXOM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 349.27, ALogP 3.71, HBA 5, HBD 2, PSA 88.25, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1nonc1O
InChIKey: YMUYZQQEKZNGQM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.27, ALogP 3.71, HBA 5, HBD 2, PSA 88.25, QED 0.75
Compound (SMILES): O=C(Nc1c(F)cc(-c2ccccc2)cc1F)c1nonc1O
InChIKey: MDNBGOKZECKOET-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 317.25, ALogP 2.97, HBA 5, HBD 2, PSA 88.25, QED 0.78
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nonc1O
InChIKey: AMBZERWHSFYQLK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 353.23, ALogP 3.25, HBA 5, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): O=C(Nc1c(F)cc(-c2cccc(C(F)(F)F)c2)cc1F)c1nonc1O
InChIKey: ZEODWPRNPIYOIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.25, ALogP 3.99, HBA 5, HBD 2, PSA 88.25, QED 0.67
Compound (SMILES): O=C(CCCCN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: SGGMEYGWAJEGIP-WPUZRXDDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1nc2ccccc2s1
InChIKey: SJEXSMOVRPPLBZ-VXMMSVGHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2nc(C(F)(F)F)nn12
InChIKey: QBELYPNPJPBHAU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 327.27, ALogP 1.62, HBA 6, HBD 1, PSA 80.88, QED 0.91
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)n2cc(C(F)(F)F)nc12
InChIKey: VHLHTLHAKRYYNU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2oc(C(F)(F)F)nc12
InChIKey: ATTIULZEDASFAB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 327.26, ALogP 2.72, HBA 5, HBD 1, PSA 76.72, QED 0.92
Compound (SMILES): O=C(O)Cc1c(-c2ccccc2)n(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: CTOLGLQYKWARIE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-glycoprotein after 40 mins by Pgp-Glo assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 389.84, ALogP 5.28, HBA 3, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): Cc1cc2nc3c(=O)n(CC(=O)NCCCN)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: KMMWBRHPYUHWIV-FCEWJHQRSA-N
Target: Riboflavin-binding protein (SINGLE PROTEIN), Gallus gallus
UniProt: P02752
Assay: Binding affinity to chicken riboflavin binding protein by surface plasmon resonance assay
Measurement: Kd = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.52, ALogP -2.79, HBA 12, HBD 6, PSA 205.82, QED 0.13
Compound (SMILES): Cc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: KRRJLVWNHARYEP-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.9, ALogP 5.81, HBA 7, HBD 1, PSA 99.49, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(Cn2c(=O)n(-c3noc4ccc(Cl)cc34)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIKey: OXZWLJPDBCZRPK-GFCCVEGCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 566.32, ALogP 6.16, HBA 7, HBD 1, PSA 99.49, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIKey: CHRXCASVPUATAE-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(C(F)(F)F)cc43)noc2c1
InChIKey: CRDQKIJLEBIBBV-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)noc2c1
InChIKey: OZWBJAYVUJIHRW-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 577.9, ALogP 5.39, HBA 9, HBD 1, PSA 117.95, QED 0.26
Compound (SMILES): COc1cc2c(cc1Cl)NC(N[C@H](C)CO)=NS2(=O)=O
InChIKey: AEVJNSJUOFUSKL-ZCFIWIBFSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 319.77, ALogP 0.79, HBA 6, HBD 3, PSA 100.02, QED 0.76
Compound (SMILES): COc1cc2c(cc1Cl)NC(N[C@@H](C)CO)=NS2(=O)=O
InChIKey: AEVJNSJUOFUSKL-LURJTMIESA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.77, ALogP 0.79, HBA 6, HBD 3, PSA 100.02, QED 0.76
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)c2s1
InChIKey: VXWRTVFVCMMICW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.49, ALogP 5.31, HBA 5, HBD 4, PSA 77.15, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1
InChIKey: NTCRLPYMXZTMKU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.59, ALogP 4.14, HBA 5, HBD 4, PSA 77.15, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CNCCc4ccccn4)cc3)c2s1
InChIKey: SPPGZGCXRFURAM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.59, ALogP 3.4, HBA 6, HBD 4, PSA 90.04, QED 0.26
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3ccc(CN4CC[C@@H](Oc5ccc(Cl)cc5)C4)cc3)c2s1
InChIKey: YGFPXLTUYOSIJW-XMMPIXPASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.09, ALogP 4.98, HBA 6, HBD 3, PSA 77.59, QED 0.26
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN[C@H]4C[C@@H]4c4ccccc4)c3)c2s1
InChIKey: CZNIURYYGSEJSM-PKTZIBPZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.62, ALogP 4.32, HBA 5, HBD 4, PSA 77.15, QED 0.27
Compound (SMILES): CCN(Cc1ccncc1)Cc1cccc(-c2ccc(CCNCCc3ccc(O)c4[nH]c(=O)sc34)cc2)c1
InChIKey: LVCVCTIAAMQWIR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 538.72, ALogP 5.75, HBA 6, HBD 3, PSA 81.25, QED 0.18
Compound (SMILES): COc1ccccc1CCNCc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: GTPLZJVZBWRNBE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.63, ALogP 4.01, HBA 6, HBD 4, PSA 86.38, QED 0.23
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: CUTIFGVDJCARNG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 516.49, ALogP 5.31, HBA 5, HBD 4, PSA 77.15, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
InChIKey: OTFKRZPKIDQXLE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 487.67, ALogP 5.05, HBA 5, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): Cc1cc(C#Cc2cn(-c3ccc(F)cc3)c(C)n2)ccn1
InChIKey: SAXJBNCVBXKLBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 291.33, ALogP 3.42, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](C(=O)O)N(C)C(=O)c1ccccc1Oc1ccccc1
InChIKey: YZDQNINSCSKGTL-ZAUHYAHVSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of His-tagged human Icmt membrane protein over-expressed in Saccharomyces cerevisiae 2766 using [14C]-SAM and N-acetyl-S-farnesyl-l-cysteine as substrate measured after 30 mins by scintillation counting
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 535.75, ALogP 8.16, HBA 4, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CC2COC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: RSSNMZIACDGNCO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2CCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: NAPWALZTNSJDEL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.5, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: KLARVYJBBKSBKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.52, ALogP 4.79, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: DHKGWHVLDBGHID-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 428.58, ALogP 4.94, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1C(CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CFZKQWGVQRAOPG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 4.62, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)C1=O.O=C(O)C(=O)O
InChIKey: FBIXRCIDRBFTIL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.53, ALogP 4.63, HBA 4, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1.O=C(O)C(=O)O
InChIKey: APRDDCAAWFCTQQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.59, ALogP 4.78, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-XSHMPXIGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-UPWLLONGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): COc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O
InChIKey: HWGQQBMGHLWCIW-JEHHVLJISA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.55, ALogP 4.42, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-OIVRKFCVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-UIWKITTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): CNC(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIKey: PQJZDFQHGGDZCE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478, ALogP 3.83, HBA 7, HBD 3, PSA 85.42, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIKey: CALYEAJTMOGFMG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 527.09, ALogP 4.65, HBA 8, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3cc2CCc2ccc(N(C)S(C)(=O)=O)c(c2)Nc2nc(ncc2Cl)N3)CC1
InChIKey: VPIYVBWLZFYYNW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 528.08, ALogP 3.86, HBA 8, HBD 2, PSA 93.7, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cccc(c1)CC2
InChIKey: PVXFLFNVDPFZIO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.97, ALogP 4.48, HBA 7, HBD 2, PSA 65.55, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1S(=O)(=O)C(C)C)CC2
InChIKey: KABKBCZNMKYISM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 557.12, ALogP 4.66, HBA 9, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1N(C)S(C)(=O)=O)CC2
InChIKey: UMZYPCNQAPVNGF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of baculovirus expressed GST-tagged human ALK cytoplasmic domain using PLCgamma as substrate after 15 mins by time-resolved fluorescence analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 558.11, ALogP 3.87, HBA 9, HBD 2, PSA 102.93, QED 0.49
Compound (SMILES): CC(=O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: IFCBXRYMDOKTEW-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.33, ALogP 2.78, HBA 4, HBD 0, PSA 70.4, QED 0.83
Compound (SMILES): Cc1nnc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1
InChIKey: SOANGSSTROFDEJ-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.35, ALogP 3.08, HBA 6, HBD 0, PSA 92.25, QED 0.79
Compound (SMILES): CC(c1nnc(-c2cccc(F)c2)o1)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: TXEZPOOGKNDVQZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.44, ALogP 5.14, HBA 6, HBD 0, PSA 92.25, QED 0.46
Compound (SMILES): CC1(C)CN(Cc2nnc(-c3ccccc3)o2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DJGQOODZEKLFFH-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 456.42, ALogP 4.44, HBA 6, HBD 0, PSA 92.25, QED 0.56
Compound (SMILES): CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YUZDOKGVYDKRFQ-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 351.33, ALogP 3.11, HBA 4, HBD 0, PSA 77.12, QED 0.84
Compound (SMILES): CC1(C)CN(CCO)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LGMVZCFSPAZMCM-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in human LNAR cells assessed as inhibition of R1881-induced luciferase activity by spectrophotometry
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.32, ALogP 2.19, HBA 4, HBD 1, PSA 73.56, QED 0.91
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIKey: BDLCKVSBCPDQJX-WJDWOHSUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 265.31, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O
InChIKey: RXNRDMZVQDXENM-GDNBJRDFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetry
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 236.27, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: XWVDODMZYGXNEU-SXGWCWSVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase pre-incubated for 30 mins before MeO-Suc-Ala-Ala-Pro-Val-AMC substrate addition by fluorometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: TWIPGSZNQGFFIH-HQRMLTQVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 497.54, ALogP 2.52, HBA 5, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): CC(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: XWOBXXZFJAPKMT-WPYKKVEZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 539.62, ALogP 3.56, HBA 5, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: ZUFWFVODTPSFRN-IMFGXOCKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 497.54, ALogP 2.52, HBA 5, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): CC(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: HQKKYCZIMIZLMD-UNWVZKJWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.62, ALogP 3.56, HBA 5, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1CS(=O)(=O)c1ccccc1
InChIKey: ZUFWFVODTPSFRN-XKGZKEIXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 497.54, ALogP 2.52, HBA 5, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): CC(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1CS(=O)(=O)c1ccccc1
InChIKey: HQKKYCZIMIZLMD-IEIRFRATSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 539.62, ALogP 3.56, HBA 5, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1CS(=O)(=O)c1ccccc1
InChIKey: FGXRYORWZGATHJ-ODGPQVTHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 553.65, ALogP 3.9, HBA 5, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): N[C@H]1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: YIZMEKCNDXYXAN-BETUJISGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from CCR2 in human PMBC
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.35, ALogP 1.82, HBA 3, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MKUCYQPSROSPGD-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): CN(C)c1nc(N/N=C/c2cc(Br)c(O)c(Br)c2O)nc(Nc2ccc(F)cc2)n1
InChIKey: IMPPWUONJDONQO-GZIVZEMBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 541.18, ALogP 4.2, HBA 9, HBD 4, PSA 118.79, QED 0.27
Compound (SMILES): O=C(CSc1nc(O)nc(-c2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1
InChIKey: RJZQDZAKEFJGGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.28, ALogP 4.28, HBA 6, HBD 2, PSA 88, QED 0.61
Compound (SMILES): CNc1nc(N/N=C\c2ccc(OC)cc2)nc(Nc2ccccc2)n1
InChIKey: RCJGVUUQTITKOR-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.4, ALogP 3.11, HBA 8, HBD 3, PSA 96.35, QED 0.45
Compound (SMILES): COc1nc(NCCN2CCOCC2)nc(Nc2ccc(Cl)cc2)n1
InChIKey: YYRNXDSTFVGKPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.84, ALogP 2.02, HBA 8, HBD 2, PSA 84.43, QED 0.77
Compound (SMILES): CNc1nc(N/N=C/c2ccc(O)cc2)nc(Nc2ccccc2)n1
InChIKey: ZCHSNXKHAWFETC-YBFXNURJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR expressed using baculovirus expression system by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 2.81, HBA 8, HBD 4, PSA 107.35, QED 0.41
Compound (SMILES): O=C(Nc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1F)c1nonc1O
InChIKey: OGZFCOSJXCOOPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.25, ALogP 3.99, HBA 5, HBD 2, PSA 88.25, QED 0.67
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccc(C(F)(F)F)cc2)c(F)c1F)c1nonc1O
InChIKey: LIJULCBDFNNLRT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 421.23, ALogP 4.27, HBA 5, HBD 2, PSA 88.25, QED 0.49
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)c(F)c1F)c1nonc1O
InChIKey: BHTRMMLATNDSFE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.23, ALogP 4.27, HBA 5, HBD 2, PSA 88.25, QED 0.49
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1nonc1O
InChIKey: CGEIKBLLWKMFGW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of dihydroorotate dehydrogenase in Wistar rat liver mitochondrial/microsomal membranes measured for 5 mins by 2,6-dichlorophenolindophenol reduction-based spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.23, ALogP 4.15, HBA 6, HBD 2, PSA 97.48, QED 0.47
Compound (SMILES): O=c1oc2ccccc2c2c1[nH]c1ccccc12
InChIKey: VZKJSWBBUBMZKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.24, ALogP 3.43, HBA 2, HBD 1, PSA 46, QED 0.47
Compound (SMILES): COc1cccc2oc(=O)c3[nH]c4ccccc4c3c12
InChIKey: NTUBDWVUETWCOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 3.44, HBA 3, HBD 1, PSA 55.23, QED 0.54
Compound (SMILES): O=c1oc2ccccc2c2c1[nH]c1cccc(-c3ccc(O)cc3)c12
InChIKey: FODJLTYSBLBSAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 4.8, HBA 3, HBD 2, PSA 66.23, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccccc12
InChIKey: PQILTUGKKMWZPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 251.24, ALogP 3.13, HBA 3, HBD 2, PSA 66.23, QED 0.47
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
InChIKey: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1cc(O)ccc12
InChIKey: QGQOSIXMJUZHNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): CC1(C)CC(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC(C)(C)N1[O]
InChIKey: VYRLLOPKZXQFGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 497.42, ALogP 5.69, HBA 5, HBD 2, PSA 90.05, QED 0.48
Compound (SMILES): O=C(O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RBDOXXGHVCOWJN-PMZAMSJHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.24, ALogP -3.23, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2nc(C(F)(F)F)oc12
InChIKey: XIHOEZMXTDWCMA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.26, ALogP 2.72, HBA 5, HBD 1, PSA 76.72, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2sc(C(F)(F)F)nc12
InChIKey: WOSDCGAPSWTPAL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.33, ALogP 3.18, HBA 5, HBD 1, PSA 63.58, QED 0.91
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2cc(C(F)(F)F)sc12
InChIKey: SZBZFVTWALNUPE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 342.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2ccc(C(F)(F)F)nc12
InChIKey: IJNANZQPCFHFNI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 337.3, ALogP 3.12, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2[nH]c(C(F)(F)F)nc12
InChIKey: LEPWMRXBYJXALY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.28, ALogP 2.45, HBA 4, HBD 2, PSA 79.37, QED 0.89
Compound (SMILES): COc1ccc(C2=NNC(=O)CC2C)c2cc(C(F)(F)F)oc12
InChIKey: FASGRPYRXWJQNZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A catalytic domain
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.27, ALogP 3.32, HBA 4, HBD 1, PSA 63.83, QED 0.92