lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 = 313.8 nM (pChEMBL 6.5)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FTRDSYLIWZRYMR-OAXZOYPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5O)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: XDPGTKZCXIUYTQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIKey: PWHGDVUYVPECPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.73, ALogP 6.28, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: NFVWPZJBRDAYII-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 522.69, ALogP 5.99, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1C
InChIKey: UYSKQJRXYUOGNB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)ccc2c1
InChIKey: YIYFILGSLZRBRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.67, ALogP 5.76, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: JWRIEQXHORQLBO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XFOARTFWCZZTDK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC1CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: SWDFZDHXQCXDGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.81, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1Cl
InChIKey: ALGXISBPUKJBRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.82, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: VMUKZTRCWGVBDU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK cells assessed as NFkappaB induction after 24 hrs by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.45, ALogP 3.07, HBA 7, HBD 2, PSA 103.26, QED 0.65
Compound (SMILES): O=C(O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1
InChIKey: IANOEARWEWNMSC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.37, ALogP 3.63, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 7821.5 nM (pChEMBL 5.110000133514404)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
InChIKey: PIIALPQJIBSJRM-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.61, ALogP 2.32, HBA 5, HBD 2, PSA 99.72, QED 0.28
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: AAFALAKLPXVLIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro Kinase Assay: In vitro kinase assays for c-Src variants were performed in 50 mM Tris (pH 8.0), 10 mM MgCl2 and 1 mg/mL BSA. When obtaining kinetic parameters (kcat, Km) kinase and peptide substrate (IYGEFKKK) (SEQ ID NO:51) concentrations were 2 nM and 500 μM, respectively, while ATP concentrations ranged from 2000-0.655 μM. Addition of nonradioactive ATP supplemented with 32P ATP (3,000 Ci/mmol, NEN) was used to initiate kinase reactions. Time points were selected such that product formation never exceeded 10%. Reactions were quenched by spotting 3 μL quantities onto phosphocellulose sheets (P81, Whatman). Afterwards, the sheets were washed 3×5 minutes in 0.5% phosphoric acid and dried. Radioactivity was measured by phosphorimaging and recorded on a Typhoon fluorescence imager (Molecular Dynamics).
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.45, ALogP 2.47, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr incubation
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk in human Ramos cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 261.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
InChIKey: MCIDWGZGWVSZMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 440.55, ALogP 4.89, HBA 5, HBD 2, PSA 76.98, QED 0.41
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIKey: KRDULPYOVRWKMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 419.85, ALogP 4.93, HBA 6, HBD 2, PSA 92.27, QED 0.43
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in c5a-stimulated mouse RAW264.7 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 30 mins
Measurement: IC50 = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XWHQPBKSJATHQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human C-terminal His6-tagged p110gamma expressed in insect cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCS(C)(=O)=O)c1-c1ccccc1
InChIKey: UTIUYGXIWRQSMG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.58, ALogP 3.91, HBA 9, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 to 1102 residues) (unknown origin) expressed in baculovirus infected Hi-5 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4-c4ccccc4C)c4ncnc(N)c34)cc2s1
InChIKey: UHZBJJRBPXOONG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 586.68, ALogP 5.61, HBA 10, HBD 2, PSA 133.61, QED 0.27
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccs1
InChIKey: DLUFUVCAUGKHRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 544.48, ALogP 4.9, HBA 7, HBD 4, PSA 111.28, QED 0.29
Compound (SMILES): CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: BTJHDQFIFDTGOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human high affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 293.8, ALogP 3.03, HBA 3, HBD 1, PSA 41.03, QED 0.94
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assays: Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipitation with methanol. The substrate metabolites in each sample were measured by LC/MS/MS using reverse-phase liquid chromatography and positive ion mode ESI with multiple reaction monitoring (MRM).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Antigen challenge cell assay (  Based on the use of B cells to “present” exogenous antigen (added ovalbumin) via a cathepsin S dependent process to T cells.)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: CJTVJJOGOYUWJE-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 348.45, ALogP 1.54, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: HNCOLMVXXZHGHT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.47, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1
InChIKey: KMVWYPYWHLOVLW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.57, ALogP 5.52, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: RSTJJQONPRJAIE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.55, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1
InChIKey: LQGNDHYNCHVOGU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 0, PSA 39.5, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3cccccc2-3)CC1
InChIKey: MNVDCQLMHFFYCU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine striatal membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.45, ALogP 4.12, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of 5CF-PLATSpTPKNG-NH2 binding to myc-tagged Plk3 (unknown origin) PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: UIYQCJDQBRUFEV-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 674.65, ALogP -3.08, HBA 10, HBD 9, PSA 295.47, QED 0.07
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4
Measurement: IC50 = 554.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FTRDSYLIWZRYMR-OAXZOYPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5O)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: XDPGTKZCXIUYTQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIKey: PWHGDVUYVPECPZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 538.73, ALogP 6.28, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: NFVWPZJBRDAYII-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 522.69, ALogP 5.99, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1C
InChIKey: UYSKQJRXYUOGNB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)ccc2c1
InChIKey: YIYFILGSLZRBRB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 482.67, ALogP 5.76, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: JWRIEQXHORQLBO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XFOARTFWCZZTDK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1Cl
InChIKey: ALGXISBPUKJBRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.82, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: VMUKZTRCWGVBDU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK cells assessed as NFkappaB induction after 24 hrs by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.45, ALogP 3.07, HBA 7, HBD 2, PSA 103.26, QED 0.65
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 3505.7 nM (pChEMBL 5.460000038146973)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B (unknown origin) in KB cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of CPT1B (unknown origin) in KB cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: AAFALAKLPXVLIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro Kinase Assay: In vitro kinase assays for c-Src variants were performed in 50 mM Tris (pH 8.0), 10 mM MgCl2 and 1 mg/mL BSA. When obtaining kinetic parameters (kcat, Km) kinase and peptide substrate (IYGEFKKK) (SEQ ID NO:51) concentrations were 2 nM and 500 μM, respectively, while ATP concentrations ranged from 2000-0.655 μM. Addition of nonradioactive ATP supplemented with 32P ATP (3,000 Ci/mmol, NEN) was used to initiate kinase reactions. Time points were selected such that product formation never exceeded 10%. Reactions were quenched by spotting 3 μL quantities onto phosphocellulose sheets (P81, Whatman). Afterwards, the sheets were washed 3×5 minutes in 0.5% phosphoric acid and dried. Radioactivity was measured by phosphorimaging and recorded on a Typhoon fluorescence imager (Molecular Dynamics).
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 372.45, ALogP 2.47, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr incubation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in basophil derived from B-cell malignant patient
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIKey: KRDULPYOVRWKMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3K-delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) and Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from Perkin-Elmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kδ (p110δ/p85α) Recombinant Human Protein was purchased from Eurofins (St Charles, Mo.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.).The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kδ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 3.4 nM PI3Kδ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent of the solvent control activity versus the log of the inhibitor concentration using the GraphPad Prism 6.0 software.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 419.85, ALogP 4.93, HBA 6, HBD 2, PSA 92.27, QED 0.43
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-IgM-stimulated human Raji cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 30 mins
Measurement: IC50 = 48.93 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XWHQPBKSJATHQB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 506.54, ALogP 4.89, HBA 8, HBD 2, PSA 111.85, QED 0.35
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCS(C)(=O)=O)c1-c1ccccc1
InChIKey: UTIUYGXIWRQSMG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 505.58, ALogP 3.91, HBA 9, HBD 3, PSA 146.68, QED 0.32
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1
InChIKey: UOKYCGVSKJAHTC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduction in cell viability preincubated for 30 mins followed by antiIgM/CD40L addition and measured after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 373.4, ALogP 3.58, HBA 7, HBD 2, PSA 105.44, QED 0.57
Compound (SMILES): CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: BTJHDQFIFDTGOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human low affinity Dopamine D2S receptor by competition binding assay
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 293.8, ALogP 3.03, HBA 3, HBD 1, PSA 41.03, QED 0.94
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
InChIKey: MGSYURQJRSJRFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.87, ALogP 2.03, HBA 9, HBD 1, PSA 104.79, QED 0.54
Compound (SMILES): Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
InChIKey: ZYQKMYRXVHUATB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 427.9, ALogP 2.33, HBA 9, HBD 1, PSA 104.79, QED 0.53
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
InChIKey: AKJBLKUZXRMECW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 R834Q mutant
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.38, ALogP 4.3, HBA 6, HBD 1, PSA 65.87, QED 0.5
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Luminescent based enzymatic assay (CTSK)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3cccccc2-3)CC1
InChIKey: MNVDCQLMHFFYCU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4R assessed as [35S] GTPgammaS binding
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 332.45, ALogP 4.12, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: UIYQCJDQBRUFEV-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotinylated p-T78 peptide binding to human HA-EGFP-PLK1 expressed in HEK293-A cells using TMB as substrate incubated for 1 hrs by ELISA plate reader based analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 674.65, ALogP -3.08, HBA 10, HBD 9, PSA 295.47, QED 0.07
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA
Measurement: IC50 = 546.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIKey: PWHGDVUYVPECPZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 538.73, ALogP 6.28, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1C
InChIKey: UYSKQJRXYUOGNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: JWRIEQXHORQLBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XFOARTFWCZZTDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 4830.1 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 2800.1 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat hepatocytes CPT1A
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat hepatocytes CPT1A
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) after 1 hr
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28