lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-LEWJYISDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: WKCUMDOOJAZCDE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 200 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1
InChIKey: OKTGXQMSOIQCTJ-HXUWFJFHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human C-terminal V5 epitope tagged PCSK9 by luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.5, ALogP 3.96, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC3(C#N)CC3)c3ccccc23)s1
InChIKey: ULYHXRTUZSKYEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as inhibition of IL17A production in human Th17 cells after 1 hr
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 566.75, ALogP 4.92, HBA 7, HBD 3, PSA 132.18, QED 0.34
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NGJOFQZEYQGZMB-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) transfected in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by Envision multiplate reader analysis
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 3298.67
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: NOYSCUPUTSHLKX-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 513.59, ALogP 4.57, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-JKSUJKDBSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@H](CO[C@@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC(C(=O)NCc3cccs3)C2)c1
InChIKey: PIFQUSTVOQWPJQ-NMXAJACMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 603.77, ALogP 3.63, HBA 6, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/swine/Shepparton/6/2009 (H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CS(=O)(=O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KWKFCZMPUXBQEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 589.81, ALogP 4.69, HBA 7, HBD 2, PSA 122.3, QED 0.41
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: YWPJEUFWPODNLT-OWOJBTEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.51, ALogP 5.03, HBA 4, HBD 0, PSA 53.51, QED 0.37
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: NEEOSFZCVGCXOH-PKNBQFBNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.95, QED 0.5
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GPALVRLYDQFPIU-LRQRDZAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 629.77, ALogP 6.05, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21
InChIKey: XIYKGCYSJCRNDN-GOSISDBHSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of human RSK1 measured at apparent ATP Km level
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.62, ALogP 5.42, HBA 7, HBD 1, PSA 79.18, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: XNMVNLJRNBVSOA-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 6.03, HBA 4, HBD 1, PSA 64.94, QED 0.4
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length recombinant human PDE4D3 using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): C[C@]1(C(=O)O[C@@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-ISKFKSNPSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to wild-type human MTOR (L1382 to W2549 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 18905 nM (pChEMBL 4.71999979019165)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): C=Cc1ccccc1C[C@@H](C(=O)NCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QMSFTMNSMKWZSC-DKLXNKCPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expressing Rluc2-EPAC-GFP10 biosenser assessed as inhibition of forskolin-induced cAMP level after 10 mins by fluorescence based assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 523.63, ALogP 0.7, HBA 6, HBD 5, PSA 167.85, QED 0.27
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NHFRWRZPNNFBRN-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.54, ALogP 2.48, HBA 6, HBD 2, PSA 122.46, QED 0.75
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: QSTGCWGHXBTQEI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 5.91, HBA 5, HBD 1, PSA 74.17, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)c(C4CCCC4)c3)ccnc2[nH]1
InChIKey: HOQCCNALNBIQIM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.51, ALogP 5.66, HBA 3, HBD 2, PSA 81, QED 0.44
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin using full-length histone H3 as substrate after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: BCYGXPUZEWFUON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1 adenosine receptor expressed in CHO cells assessed as inhibition of CCPA-induced reduction of forskolin-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): COc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: LQKXEYFFONHVCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.45, ALogP 4.66, HBA 5, HBD 2, PSA 90.13, QED 0.49
Compound (SMILES): Cc1cc(-c2cnc3[nH]ccc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: GUINRVXRHQCRST-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 15 mins followed by C5a stimulation measured after 3 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.41, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(C(F)(F)F)c1
InChIKey: TWYNUYIAZBTJDJ-QAQDUYKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 601.71, ALogP 5.62, HBA 6, HBD 3, PSA 125.46, QED 0.36
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2C)c2ccc(OC)cc2C)cc1
InChIKey: MYCVXSNMMSWHHG-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 533.67, ALogP 5.43, HBA 6, HBD 1, PSA 77.46, QED 0.33
Compound (SMILES): Cc1c(OCCN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: PSLDQEIGOZTJMS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 456.55, ALogP 4.02, HBA 5, HBD 2, PSA 93.47, QED 0.44
Compound (SMILES): C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: FJAOGFGHTPYADT-SFHVURJKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 571.48, ALogP 7.46, HBA 6, HBD 1, PSA 89.17, QED 0.27
Compound (SMILES): C[C@@]1(C(=O)O[C@@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-VWNXMTODSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): Cc1cc(-c2nccnc2N)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VDRQLLHYWSMVRB-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 15 mins followed by C5a stimulation measured after 3 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.38, ALogP 2.79, HBA 4, HBD 1, PSA 72.11, QED 0.95
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to wild-type human MTOR (L1382 to W2549 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd > 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccc(cc2)SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NKSOIRAZKJHNSQ-SXXMFYQFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human mammary gland oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1082.32
Compound (SMILES): O=C(Nc1nc2cccc(Cl)c2[nH]1)c1ccccc1
InChIKey: UYANATZTFXSNEV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at DOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): Cc1c(CN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: KASDTXOUSYBOPY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 117.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCC(N)=O
InChIKey: CZDZZPIQDHMNJS-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu-opioid receptor expressed in HEK293 cells co-expressing Rluc2-EPAC-GFP10 biosenser assessed as inhibition of forskolin-induced cAMP level after 10 mins by fluorescence based assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 636.68, ALogP -0.03, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: MFXVNPUAZXWGLT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCC(C)(C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: LQIMYRLGJBRBMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 597.8, ALogP 6.1, HBA 6, HBD 2, PSA 116.67, QED 0.34
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: DLBMFLKYVCPNBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CN(C)C(=O)c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to wild-type human MTOR (L1382 to W2549 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd > 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FNUGQFWBEQQYTP-HKITYUSYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human mammary gland oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1096.34
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: YBTHMLBUJBBJME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.78, ALogP 5.66, HBA 6, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIKey: CNCIHPWJSBLKSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.41, ALogP 4.86, HBA 5, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to wild-type human MTOR (L1382 to W2549 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd > 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3[nH]1)C2
InChIKey: WPCDPURYAICIPJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 2.2, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccccc3)sc2n1
InChIKey: REDHRMQBZHBARB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human A2A adenosine receptor expressed in CHO cells assessed as inhibition of basal cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RLWORZOMJGXPLR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 15 mins followed by C5a stimulation measured after 3 mins by TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CNCCNC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: MUSGURQXGKSPBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.53, ALogP 2.73, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): Cc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1
InChIKey: ZRWWXYPLGSDQJG-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.9, ALogP 3.9, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): c1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1
InChIKey: FVBMLPSUVONWLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.6, ALogP 4.94, HBA 6, HBD 0, PSA 49.39, QED 0.6
Compound (SMILES): Cc1c(F)cccc1NCc1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: RENMFICGXZWWQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.56, ALogP 2.82, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
InChIKey: VVVNQMHFXWAMBD-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.51, ALogP 5.34, HBA 6, HBD 1, PSA 92.87, QED 0.5
Compound (SMILES): COc1ccc2c(NC(C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant human PDE5A expressed in HEK293 cells using 3',5'-[3H]cGMP as substrate
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFLOUMLKTQRCOG-HKITYUSYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human liver vasopressin V1a receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1096.34
Compound (SMILES): C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): Clc1ccc(SSc2nccs2)cc1
InChIKey: VWPWGCSEEUQWCP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase C183S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.81, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse CLK1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GZCDNIGGYFEPLV-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 593.71, ALogP 6.5, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human E6 cells expressing HeLaTetON-NotchdeltaE-NLuc/CLuc-RBP assessed as notch cleavage after 16 hrs by bioluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: PSFPATVFAWGHAJ-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 591.7, ALogP 6.26, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-LEWJYISDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 15 mins followed by C5a stimulation measured after 3 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of kinase tracer-04 binding to C-terminal NanoLuc tagged full length JAK1 (unknown origin) expressed in HEK cells by NanoBRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NGJOFQZEYQGZMB-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) transfected in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by Envision multiplate reader analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 3298.67
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-JKSUJKDBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Vietnam/08/2004 (H5N1)) clade 1 neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 2168 nM (pChEMBL 5.659999847412109)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: YWPJEUFWPODNLT-OWOJBTEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 491.51, ALogP 5.03, HBA 4, HBD 0, PSA 53.51, QED 0.37
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21
InChIKey: XIYKGCYSJCRNDN-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in human U87MG cells assessed as reduction in GSK3beta Ser9 phosphorylation incubated for 1 hr by alpha screen Surefire assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 571.62, ALogP 5.42, HBA 7, HBD 1, PSA 79.18, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: XNMVNLJRNBVSOA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 6.03, HBA 4, HBD 1, PSA 64.94, QED 0.4
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human PDE5A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NHFRWRZPNNFBRN-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 15 mins followed by C5a stimulation measured after 3 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.54, ALogP 2.48, HBA 6, HBD 2, PSA 122.46, QED 0.75
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: QSTGCWGHXBTQEI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.61, ALogP 5.91, HBA 5, HBD 1, PSA 74.17, QED 0.36
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse CLK1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: BCYGXPUZEWFUON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist activity at human A2A adenosine receptor expressed in CHO cells assessed as inhibition of basal cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccc(cc2)SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NKSOIRAZKJHNSQ-SXXMFYQFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human liver vasopressin V1a receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 5 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1082.32
Compound (SMILES): O=C(Nc1nc2cccc(Cl)c2[nH]1)c1ccccc1
InChIKey: UYANATZTFXSNEV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from A3 receptor in human HeLa cell membranes after 180 mins by beta-scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1081.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as inhibition of IL17A production in human Th17 cells after 1 hr
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCC(N)=O
InChIKey: CZDZZPIQDHMNJS-ZRBLBEILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expressing Rluc2-EPAC-GFP10 biosenser assessed as inhibition of forskolin-induced cAMP level after 10 mins by fluorescence based assay
Measurement: EC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 636.68, ALogP -0.03, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: MFXVNPUAZXWGLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant His6-tagged human PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58