lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(NC2CC3CCC2C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LVSVYVPFNYRNOF-CHHVJCJISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 2.9, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): COCCN(CC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCSC)C(=O)NCCCCC(NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)CN(CCOC)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CC(C)C)C(=O)CNc1ccc(C(=O)c2ccccc2)cc1)C(N)=O)C(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CC(C)C)C(=O)CNc1ccc(C(=O)c2ccccc2)cc1
InChIKey: QTZWNAUQMDOZGP-ZDDWATIOSA-N
Target: Vimentin (SINGLE PROTEIN), Homo sapiens
UniProt: P08670
Assay: Binding affinity to his-tagged recombinant Vimentin (unknown origin) assessed as dissociation constant by ELISA analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 2716.45
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)NCCCCCCC(=O)NO)s1
InChIKey: UQAUKCBFWYIVMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2cc3ccccc3s2)n1
InChIKey: QNPVDPRJNHPPEN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 700.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.43, ALogP 4.01, HBA 6, HBD 2, PSA 82.75, QED 0.51
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(N)c1
InChIKey: CVCFQTCVVDUWIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 354.41, ALogP 3.9, HBA 4, HBD 1, PSA 62.46, QED 0.71
Compound (SMILES): O=C(NC(C(=O)N1CCCC1)c1cccc(C(F)(F)F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MROSNCPTUFARKO-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.47, ALogP 6.48, HBA 2, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): CCOc1ncc2cc(-c3ccc4c(c3)OCC3(CCN(C)CC3)O4)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: KXSMAWUFULFPIJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.56, ALogP 4.68, HBA 9, HBD 0, PSA 87.94, QED 0.34
Compound (SMILES): O=C1CCc2cc3ccccc3n21
InChIKey: NTPPNPVLTFOFPB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 171.2, ALogP 2.23, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): O=C1N2c3ccccc3CC2CC1(F)F
InChIKey: FBNLACZWDFCRLD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 209.19, ALogP 1.98, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3o2)cc(C)c1OCC(=O)O
InChIKey: WRBZNIUFAKIIQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Modulation of S1PR1 (unknown origin)
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.83, ALogP 4.81, HBA 7, HBD 1, PSA 107.57, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(Cl)c3)C2)nc1
InChIKey: OZLZJWIFJUNZOL-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.32, ALogP 2.44, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CCOC(=O)c1nc(NCc2cc(Br)ccc2OC)c2c(CC)noc2n1
InChIKey: DGSMNNOXCCPZIS-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.28, ALogP 3.74, HBA 8, HBD 1, PSA 99.37, QED 0.56
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc(O)cc4[N+](=O)[O-])cc(c23)C1=O
InChIKey: QBFABFPMMLYTAQ-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 650.55, ALogP 3.45, HBA 13, HBD 3, PSA 212.57, QED 0.17
Compound (SMILES): Cn1ncc2c(NCC3CC34CC4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: MKOBWNOQMYPNPP-WMCAAGNKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 363.47, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(C)c(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c(C)c(N(CC)C3CCOCC3)c2)c1
InChIKey: RGDLBJLVOAQVAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLlSA assay
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 558.72, ALogP 5.56, HBA 5, HBD 3, PSA 103.53, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: DKDRYZHFVSGKRU-XDZGQQFOSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1739
Compound (SMILES): O=C(NCC(O)CNCc1ccccc1)C1c2ccccc2-c2ccccc21
InChIKey: DNGHIUYPTJZGFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.47, ALogP 3.07, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CNC4)C(=O)N1
InChIKey: DFRCTMCXNOBCLU-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged wild type human CRBN incubated for 3 hrs by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.29, ALogP -0.31, HBA 5, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): CO[C@@]12c3c(C)cc(O)c4c(=O)n(-c5cccc(Cl)c5)cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
InChIKey: NPTOFCPSABWFHL-HCECGWEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 656.04, ALogP 4.19, HBA 11, HBD 2, PSA 158.43, QED 0.31
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC(C)C)cc1O
InChIKey: WTRKRGRMUBVMKA-DLBZAZTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.44, ALogP 5.31, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cn3)nc(NCC3(N)CC3)nc21
InChIKey: WXFINTSRCNFJMG-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.81, ALogP 2.06, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): C#Cc1ccc[n+](C)c1
InChIKey: YKZVUUJLOGTEQT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 118.16, ALogP 0.49, HBA 0, HBD 0, PSA 3.88, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1
InChIKey: YJNRFSUIJTVQPA-XUZZJYLKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 42.12 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.48, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): COCCNC(=O)C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: NLYYTXXQCPWDMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.5, ALogP 3.49, HBA 8, HBD 2, PSA 132.95, QED 0.4
Compound (SMILES): Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cn1
InChIKey: AAGODIRAFGAKHV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: D1MEN9
Assay: Inhibition of N-terminal His-tagged recombinant Pseudomonas aeruginosa Metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21 star cells using nitrocefin as substrate by absorbance based assay
Measurement: IC50 = 32370 nM (pChEMBL 4.489999771118164)
Descriptors: MW 282.28, ALogP -0.12, HBA 6, HBD 3, PSA 141.3, QED 0.72
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(S(C)(=O)=O)c2n1
InChIKey: KKTNMZZECUCLDX-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 486.58, ALogP 2.62, HBA 10, HBD 1, PSA 119.31, QED 0.47
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCC(N)CC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: ZBEQZSRSKLDNOT-WHUHCIBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 521.6, ALogP 2.47, HBA 7, HBD 3, PSA 119.08, QED 0.52
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](C1CCOCC1)N2
InChIKey: ODZVWCDIUYLQIL-BRWVUGGUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 354.41, ALogP 1.96, HBA 7, HBD 3, PSA 100.88, QED 0.65
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: JHVIFTSYKUQOKT-CQSZACIVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.46, ALogP 5.28, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): O=C(NCc1cn2cc(C3CNCCN3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: GLNAWRZIGVQIOG-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 403.45, ALogP 0.51, HBA 8, HBD 3, PSA 104.83, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCS(=O)(=O)C4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: VYTKFXBQPJOMSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 572.1, ALogP 3.82, HBA 11, HBD 4, PSA 151.74, QED 0.25
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5nc6c(C(N)=O)cccc6[nH]5)cc4F)n3)cc2nn1C
InChIKey: IREPUOWDSBPZJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 521.56, ALogP 4.96, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc(-c2cnc([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])[nH]2)cc1
InChIKey: NZDKUHZJPGPZIX-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to FXIa (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 557.01, ALogP 5.12, HBA 8, HBD 2, PSA 137.55, QED 0.2
Compound (SMILES): C[C@H](NC(=O)c1c2ccccc2nn1Cc1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: SXYMKYDSXIAUAO-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 483.45, ALogP 5.17, HBA 5, HBD 2, PSA 93.45, QED 0.38
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1F)c1cccc(Cl)c1
InChIKey: VZRZCEDEPHPUHD-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.26, ALogP 3.87, HBA 3, HBD 3, PSA 100.87, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccc(OCCN3CCC(C)CC3)cc2)cc1
InChIKey: QAKRFHQAEGUEQB-IHLOFXLRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta incubated for 20 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.62, ALogP 5.93, HBA 5, HBD 0, PSA 48, QED 0.4
Compound (SMILES): CCN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: LGFTWORQFUMEPZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.43, ALogP 1.18, HBA 5, HBD 1, PSA 95.48, QED 0.68
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21)C(C)(C)C
InChIKey: JDEYIKLNQJLSCW-CYBMUJFWSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 385.9, ALogP 4.52, HBA 3, HBD 2, PSA 66.89, QED 0.69
Compound (SMILES): COc1cccnc1S(=O)(=O)/C=C/c1ncccc1Cl
InChIKey: SNYLWCMNXIIVLU-RMKNXTFCSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.87
Compound (SMILES): CNc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOC)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: LIXNAVSUTHFWMF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 622.66, ALogP 3.78, HBA 11, HBD 3, PSA 135.41, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: LPDSHPFGZSRPOD-ZDUSSCGKSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of influenza A virus polymerase PB2 expressed in HEK293T cells cotransfected with PGK-renilla-luciferase pretreated with cells for 2 hrs followed by enzyme addition and measured after 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 374.35, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.64
Compound (SMILES): CCCCCC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: AACLSPCZHVAHCX-LOWVDXKZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.74, ALogP 5.79, HBA 4, HBD 4, PSA 97.99, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc4c(c3)NCCO4)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: JSOUIKBLVROWRO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 461.53, ALogP 3.37, HBA 10, HBD 4, PSA 126.83, QED 0.34
Compound (SMILES): [O-][n+]1cccc(CCCc2ccc(Cl)c3ccccc23)c1
InChIKey: CBJYTHJESUDBBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 297.79, ALogP 4.3, HBA 1, HBD 0, PSA 26.94, QED 0.52
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1
InChIKey: ALDLVHMDSBEBKM-LTFGGENQSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1053.3
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: UHOJQCHCZLRDGB-KRWDZBQOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.44, ALogP 3.82, HBA 8, HBD 3, PSA 102.91, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: KVRZSPSQDRXJKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.48, ALogP 4.38, HBA 6, HBD 1, PSA 87, QED 0.54
Compound (SMILES): CC(C)[C@H]1C/C(=C\C=C2C[C@@H](O)C[C@H](O)C2)[C@H](C)[C@@H](c2cccc(OCCC(C)(C)O)c2)C1
InChIKey: ZTJYEZMBNSRQPQ-KDHPTEKWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human Vitamin D receptor assessed as increase in gene transcriptional activity by luciferase reporter gene based assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.67, ALogP 5.77, HBA 4, HBD 3, PSA 69.92, QED 0.49
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)oc2c1
InChIKey: CRVSWOOUWHHBMD-PTGBLXJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma treated human HeLa cells incubated for 48 hrs by absorbance based analysis
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 522.38, ALogP 2.64, HBA 7, HBD 1, PSA 112.65, QED 0.42
Compound (SMILES): O/N=C/c1cc(Cl)cc(CN2CCC(c3ccc(F)cc3)CC2)c1O
InChIKey: MCYLULFSVNLOSL-SSDVNMTOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with paraoxon for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 20780 nM (pChEMBL 4.679999828338623)
Descriptors: MW 362.83, ALogP 4.37, HBA 4, HBD 2, PSA 56.06, QED 0.48
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: HLGAPQDCANKGOM-RPBOFIJWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.53, ALogP 3.4, HBA 5, HBD 3, PSA 128.52, QED 0.37
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cc(Cl)ccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YOVBTRPZOBDNKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 238.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): Nc1nnc(CC[Se][Se]CCc2nnc(N)[se]2)[se]1
InChIKey: WYWAOYANYLTPBS-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.07
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2ccc(Br)cc21
InChIKey: CMKJDQCWVLUDIN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.2, ALogP 2.88, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC[C@H](NC(=O)Cn1ncc2ccc(C)n2c1=O)c1ccccc1
InChIKey: VELASXRBONIGRR-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 324.38, ALogP 2.07, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): Cc1ccc(C(c2ccccc2O)N2CCN(c3cnccn3)CC2)cc1
InChIKey: HMFJSRNCWMTEHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of cellular tau (unknown origin) aggregation incubated for 2 hrs by FRET assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 360.46, ALogP 3.4, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCC(N)=O)C3)cc1C#N
InChIKey: VBBKHUOKDMYAON-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.5, ALogP 3.07, HBA 5, HBD 1, PSA 105.65, QED 0.71
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCCNC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HJXJQDDRWMMLCV-DUBGADTFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1
InChIKey: UEJMNZDIQDULLP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of C-terminal flag-tagged recombinant human ENPP1 (110 to 926 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.41, ALogP 2.2, HBA 4, HBD 2, PSA 94.31, QED 0.74
Compound (SMILES): CC(c1ccccn1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: QQOIAJUXHQPDBV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.35, ALogP 2.09, HBA 6, HBD 2, PSA 120.22, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5ccccc5)ccc4OC)cc32)c1
InChIKey: ZVRWRGBSAHJCTI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.71, ALogP 6.25, HBA 5, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ccccn2)c1OC
InChIKey: VBRPYHSZRBMMQB-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(C(C)(C)N)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIKey: IXGNMCYVVAUVDX-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.53, ALogP 2.91, HBA 11, HBD 4, PSA 165.75, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: FMFGBNSYDXGCMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescent assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 580.11, ALogP 6.3, HBA 8, HBD 5, PSA 151.13, QED 0.15
Compound (SMILES): CO[C@H]1CCCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WFOMWAYINPJPDX-NFVJRJMQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-MUMRKEEXSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): Fc1ccc(Oc2ccc(NCc3ccc(OCCCN4CCCCC4)cc3)cc2)cc1
InChIKey: ORKYKNVIAPGCOE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 alpha1 subunit expressed in HEK293T cells assessed as inhibition of calcium influx measured for 300 secs by FLIPR assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 434.56, ALogP 6.48, HBA 4, HBD 1, PSA 33.73, QED 0.37
Compound (SMILES): C[C@H](CO)Nc1nc(SCC2CCCC2)nc2[nH]nnc12
InChIKey: LLKAYPOFGGVEFR-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.41, ALogP 1.82, HBA 7, HBD 3, PSA 99.61, QED 0.55
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@@H]2Cc3cccc(c3)OCCCCN(CC(C)(C)C)C(=O)c3cccc(c3)C(=O)N2)c1
InChIKey: IBEPMPMHRMTCKS-JHOUSYSJSA-N
Target: Plasmepsin IV (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IM16
Assay: Inhibition of Plasmodium falciparum PMIV using DABCYL-ERNIeFLSFP-EDAN as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by FRET based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.82, ALogP 5.58, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): Nc1cccc(C(=O)NC2CCC(=O)NC2=O)c1F
InChIKey: JXKRMKVDNCFRFC-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by MST assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 265.24, ALogP -0.06, HBA 4, HBD 3, PSA 101.29, QED 0.51
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: POMMSDABBDAIPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): [3H]CC([3H])C(=O)N[C@H](CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QJZDTDUMJIUCEP-OFIGZBQTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human Y4R under 140 mM sodium condition
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1762.1
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1
InChIKey: IVSLHVMDZYSVFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 188.71 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.06, ALogP 5.4, HBA 5, HBD 1, PSA 53.52, QED 0.37
Compound (SMILES): CC(=O)N(CC#Cc1ccc2ccccc2c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZUWSACAAMXIQEI-DFXJHMEVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 488.98, ALogP 3.42, HBA 6, HBD 2, PSA 91.48, QED 0.34
Compound (SMILES): O=C1CCC(C(=O)NCc2cccc(C(F)(F)F)c2Cl)c2cccnc21
InChIKey: NPABDSZTIVRCAT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pharmacological Assay: 1. Wash each well with 80 microL of assay buffer (20 mM HEPES, 1×HBSS, pH 7.4 adjusted with NaOH) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).2. Add 20 microL of assay buffer containing 2.5 mM probenecid, 0.5 microM Fluo-4-AM (Molecular Probes) and 0.1% Pluronic F-127 to each well.3. Incubate the plate at 37° C. in 5% CO2 for 1 h.4. Wash each well with 80 microL of assay buffer (see below) three times and leave 20 microL using plate washer, ELx-405 Select CW (BIO-TEK).5. Test compounds were prepared at 100× the test concentration in DMSO by serial dilution with Biomek-FX liquid handling instrument. 33× diluted compound solutions in assay buffer were prepared in intermediate compound plate with Biomek-NX liquid handling instrument. A further 3× dilution occurred in below steps 6 and 7.6. Add 20 microL of 33× diluted compound solutions into each well and leave the plate for 10 min under the dark at room temperature.7. Measure activity by FDSS as follows:Set the assay plate on the stacker of FDSS.Start the detection of fluorescence intensity at 540 nm by 480 nm exicitation.After 30 seconds, add 20 microL of assay buffer containing 240 microM BzATP (final concentration 80 microM).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 382.77, ALogP 4.13, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: KXXHZDPNIIOTSH-LLVKDONJSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C#Cc1ccnc2c1c(C1CN(C(=O)C=C)C1)nn2-c1ccc(OC(F)(F)F)cc1
InChIKey: OTCVDVMTUCELSN-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of His-tagged TEAD2 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.37, ALogP 3.41, HBA 5, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): CSc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)cc5)cc34)C2)cc1
InChIKey: TVSWAZJEAZRITM-PZJWPPBQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.65, ALogP 4.94, HBA 7, HBD 1, PSA 75.94, QED 0.39
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(Br)n3)cc2c1
InChIKey: YMEQWPWIQHLWLZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 378.25, ALogP 3.82, HBA 5, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)N(CCCN1CCN(CCO)CC1)c1cc(Cl)ccc1S2
InChIKey: GKWVWOUUPIERSK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 24 hrs by HTRF assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 464.03, ALogP 3.96, HBA 7, HBD 1, PSA 48.41, QED 0.64
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: ZPRNRHVZUXUSQS-CAPFRKAQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 185.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 371.42, ALogP 1.83, HBA 6, HBD 2, PSA 117.22, QED 0.8
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LAWIXJLKMHGTCU-LSBMCUSTSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Partial agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 1 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 2480.77
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2)cc1
InChIKey: QMWHPJKMIFTOFS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.45, ALogP 7.06, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): C[C@@H](O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: SQOLAIUZCKYPCQ-XYPHTWIQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 478.52, ALogP 3.19, HBA 7, HBD 4, PSA 116.4, QED 0.52
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)OCCO3)ncc1C(F)(F)F
InChIKey: WOSVQDVRYSIVTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 179.1 nM (pChEMBL 6.75)
Descriptors: MW 369.35, ALogP 2.77, HBA 7, HBD 3, PSA 94.32, QED 0.67
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CCC(OC)CC1
InChIKey: HQRZAUXRRCRFEJ-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12D mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.51, ALogP 5.29, HBA 7, HBD 1, PSA 72.4, QED 0.47
Compound (SMILES): CN1CCC(N(CCCc2cnoc2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: XMGRFQINYPYNCA-NBCVKUGOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.64, ALogP 0.58, HBA 13, HBD 3, PSA 173.82, QED 0.27
Compound (SMILES): CN/C(=N\C#N)N[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: JHWGSBPTDRHUTQ-HAQNSBGRSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.41, ALogP 1.44, HBA 6, HBD 3, PSA 102.43, QED 0.45
Compound (SMILES): Cc1cc(CN2C(=O)CN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: NOKFEINPLPVCJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 3458 nM (pChEMBL 5.460000038146973)
Descriptors: MW 478.47, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): Cc1cc(COc2cccc3c2CCC3)ccc1CC(=O)O
InChIKey: JQEMPEZHGXXLTG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 296.37, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIKey: JGJZNWDPKNHILY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound for 6 hrs followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 598.55, ALogP 4.3, HBA 6, HBD 3, PSA 130.83, QED 0.16
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)[C@H]3C[C@H](N)C3)C2)cn(C)c1=O
InChIKey: QDNJMMIZRXESMC-QWFCFKBJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.56, ALogP 2.69, HBA 6, HBD 1, PSA 86.15, QED 0.69
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIKey: NUOZFMODYLYTKG-SNYZSRNZSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 477.58, ALogP 5, HBA 3, HBD 0, PSA 42.65, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc3cc(CNCC45CC(F)(C4)C5)[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: WWENYKOMRVJKNM-INZZEXGYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 555.45, ALogP 3.69, HBA 7, HBD 5, PSA 125.01, QED 0.25
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=Cc1ccc(F)cc1
InChIKey: DVEMVBJORYQXCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 21990 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.45, ALogP 3.27, HBA 6, HBD 2, PSA 79.27, QED 0.52
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(ccn2CCc2ccc(F)cc2)c1
InChIKey: GIZNTOGFXMBCGX-WFMRNBHISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.58, ALogP 6.36, HBA 2, HBD 2, PSA 46.06, QED 0.46