lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(C(C)C)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: CQCTXDAVKKVUQO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 583.68, ALogP 2.18, HBA 12, HBD 2, PSA 160.61, QED 0.3
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)cc1
InChIKey: YHCWTMCHWMELSK-ZFGGDYGUSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 528.72, ALogP 3.66, HBA 6, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5cccc(Cl)c5)CC4)ncnc32)cc1
InChIKey: MLDMUIJWBRFXOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 549.89, ALogP 6.76, HBA 6, HBD 0, PSA 50.08, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCNC(=O)CCCCCCCCC
InChIKey: JXHLVIPKHULGLV-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 4651 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1286.82
Compound (SMILES): Cc1cccc(N)c1-c1cccc2c1[nH]c1ccccc12
InChIKey: SQUDLTITCNDCFA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 4.88, HBA 1, HBD 2, PSA 41.81, QED 0.48
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: FNTGXFJRJQGEPM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.45, ALogP 6.31, HBA 1, HBD 2, PSA 44.89, QED 0.37
Compound (SMILES): C[C@H](F)[C@H]1OC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: XLLBJPJPZUZGIT-COHQNKDASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.39, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): CCN(CC)C(=O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: BMMMCQUWTBLEJS-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.55, ALogP 6.15, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): C#CCNc1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C#N
InChIKey: JMDBKECFYDECCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as inhibition of serotonin-induced peak currents
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.57, ALogP 4.36, HBA 6, HBD 2, PSA 87.77, QED 0.43
Compound (SMILES): Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C4CC4)cc3)c3c(c21)CC(C)(C)O3
InChIKey: XNKWEFIDKLMLMF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 504.99, ALogP 6.95, HBA 5, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): Cc1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)[C@H]2C
InChIKey: BBHSRBFDFZEICU-BJDAYTSDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.49, ALogP 4.12, HBA 6, HBD 4, PSA 111.43, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(F)c(Br)c4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RWHRNCLGKRNXPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 583.47, ALogP 4.59, HBA 9, HBD 2, PSA 100.44, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1OCCc1ccccc1
InChIKey: DJFKLWFWLOGEMF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 279.68, ALogP 2.66, HBA 5, HBD 0, PSA 78.15, QED 0.48
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(Cl)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: YHQOIFZLQXQSCP-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.88, ALogP 4.12, HBA 7, HBD 2, PSA 115.07, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: GPIZQXBFYQDCHM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Nc2cc(-c3c(-c4ccc(F)c(C)c4)nc4cccnn34)ccn2)ccn1
InChIKey: SMDNOKALZQOTCU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 438.47, ALogP 4.86, HBA 6, HBD 1, PSA 85.07, QED 0.43
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)OCCC4)CC2)ccc1Br
InChIKey: YKXMBHDUHKAAHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 488.47, ALogP 5.3, HBA 4, HBD 0, PSA 30.93, QED 0.45
Compound (SMILES): CC(C)c1ccc(Cn2c3c(c4cc(F)cc(S(C)(=O)=O)c42)CCCC3CC(=O)O)cc1
InChIKey: YXLRBZVKVMGSDX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.57, ALogP 5.25, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): O=C(NOCCO)c1cc2c(c(Cl)c1Nc1ccc(I)cc1F)OCC2
InChIKey: DALRSJJGHSBUAJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 492.67, ALogP 3.42, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(F)n3)ns2)n1
InChIKey: YNZDLALCXBAODY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 406.45, ALogP 3.75, HBA 8, HBD 2, PSA 96.68, QED 0.43
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: LSFHEMHCSCEXRH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 508.96, ALogP 7.08, HBA 4, HBD 3, PSA 79.04, QED 0.27
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(C(=O)NCCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1
InChIKey: NHMJRWPSMORJLM-JWZYOJHJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured after 3 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 820, ALogP 3.92, HBA 11, HBD 5, PSA 213.75, QED 0.06
Compound (SMILES): O=C(N[C@H]1CCC(O)C[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: XZSJILKTXKGPHC-KAOUJKNGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.5, ALogP 2.27, HBA 7, HBD 3, PSA 105.2, QED 0.45
Compound (SMILES): CCOc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1
InChIKey: GIEGVPINYBBGQE-VLZNPVHKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 579.7, ALogP 6.63, HBA 8, HBD 1, PSA 100.98, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1
InChIKey: JCCQBCUPVBAGMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.63, ALogP 4.53, HBA 8, HBD 4, PSA 123.75, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCC(NC(=O)c3ccccc3Cl)c3ccc(Cl)cc32)cc1OC
InChIKey: VTGGRIZFDBXPGZ-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 485.37, ALogP 5.53, HBA 4, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): O=C(O)CC(O)/C=N/c1ccc(O)c(O)c1
InChIKey: FCUGMLZGIAUKPF-VZUCSPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 = 38730 nM (pChEMBL 4.409999847412109)
Descriptors: MW 225.2, ALogP 0.64, HBA 5, HBD 4, PSA 110.35, QED 0.44
Compound (SMILES): CCCCN1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: ROZYLIXMTIMOHS-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 273.38, ALogP 2.27, HBA 4, HBD 1, PSA 48.05, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
InChIKey: XGBXEQHIGHVMKO-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC complex (unknown origin) assessed as reduction of FAM-labelled HIF1alpha peptide binding by fluorescence polarization assay
Measurement: Kd = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)C(C)(C)C)cc1
InChIKey: PSBMXHOYTADYMA-ZIFCJYIRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.95, ALogP 3.6, HBA 6, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: LJFCXEWQAUPMGG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 467.54, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(CCC#N)C1
InChIKey: XGOICDWPNSNWBF-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 270.34, ALogP 1.38, HBA 5, HBD 1, PSA 71.84, QED 0.91
Compound (SMILES): O=C(O)CC(O)/C=N/c1cc(Cl)cc(Br)c1O
InChIKey: ZNBVUJXUYGYLCJ-YIXHJXPBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.54, ALogP 2.35, HBA 4, HBD 3, PSA 90.12, QED 0.74
Compound (SMILES): CC(=O)NCc1ccc(-c2cncc(-n3ncc4ccc(NC(C)C)cc43)n2)cc1
InChIKey: SMELSAZFFPDNPV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.49, ALogP 3.94, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): O=C(Cc1ccc(=O)[nH]c1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: YWOSRZPFJKBIHY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.45, ALogP 4.86, HBA 2, HBD 3, PSA 77.75, QED 0.41
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)N2CCOCC2)C1
InChIKey: RRBXRDSDNBMDPV-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.45, ALogP 0.05, HBA 6, HBD 1, PSA 94.66, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: VFQXMHYHBXHDCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.52, ALogP 3.41, HBA 7, HBD 0, PSA 83.19, QED 0.48
Compound (SMILES): N#Cc1ccccc1N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RIQREUFOLSQRKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.43, ALogP 5.99, HBA 7, HBD 0, PSA 73.87, QED 0.29
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2c(c1)N(C)CC2
InChIKey: XRYFJEPEENHZTP-ROJLCIKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 559.55, ALogP 6.57, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)nc4)n3)c2c1
InChIKey: UHPUEJXRKAJAFI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 374.4, ALogP 3.4, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): CO[C@H]1[C@@H](CF)OC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F
InChIKey: OKVDXCCPCFSPRO-FUHIMQAGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE1 Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 μl of the compound of the present invention (DMSO solution) and 1 μl of Recombinant human BACE1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3.5 hours. The substratexpeptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100). After the incubation for reaction, 50 μl of 8.0 μg/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mmol/L K2HPO4-KH2PO4, pH 7.0, 0.008% Triton X-100, 0.8 mol/L KF) was added to each well and left stand at 30° C. for 45 minutes. After then, fluorescence intensity was measured (excitation wavelength: 320 nm, measuring wavelength: 620 nm and 665 nm) using Wallac 1420 multilabel counter (Perkin Elmer life sciences).
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 415.4, ALogP 2.26, HBA 7, HBD 2, PSA 122.62, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: KTFRVDGCPYEZNY-BJMVGYQFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 22550 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.9, ALogP 3.95, HBA 4, HBD 1, PSA 56.67, QED 0.67
Compound (SMILES): CN(Cc1ccc(OCCCNC(=N)N)cc1)c1nc2ccc(Oc3ccc(F)cc3)cc2s1.O=C(O)C(F)(F)F
InChIKey: KQZFXDBGIREUTE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 5.12, HBA 6, HBD 3, PSA 96.49, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc(-n3ccnc3)cc2)nc2ccccc12
InChIKey: CFTWTHMGYUZUQL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 315.33, ALogP 3.79, HBA 4, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: QOKNQGZUAGLUCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)cc(-c2ccc(Br)cc2)n1
InChIKey: FJRDKVUZOAPKNX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.1, ALogP 5.64, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2cccc(Cl)c2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: RYXZPXNDPQOGOA-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 560.88, ALogP 3.71, HBA 6, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)nc1
InChIKey: CZQONVGHRLZEDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 428.97, ALogP 5.05, HBA 4, HBD 3, PSA 66.05, QED 0.49
Compound (SMILES): Cl.Cl.Fc1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIKey: OGGNOAQINXAKDR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha 1A adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 1073.85 nM (pChEMBL 5.96999979019165)
Descriptors: MW 444.59, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2
InChIKey: LZQZWICQEVXVRW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.44, ALogP 4.56, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CC(C)(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: HOTCNXBIXBGORB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.57, ALogP 6.64, HBA 2, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): O=C(CN1CC[C@@H](CNc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIKey: RIODACAGYZUYTF-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 590.71, ALogP 4.91, HBA 7, HBD 2, PSA 93.28, QED 0.27
Compound (SMILES): C[C@]1(O)CC[C@](CN)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AGRAHYYFJIILCF-HDJSIYSDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)-mediated uptake
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 288.22, ALogP 3.51, HBA 2, HBD 2, PSA 46.25, QED 0.87
Compound (SMILES): Cn1cnc(-c2cscn2)c1
InChIKey: UGXGVFFIKWVJPE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 165.22, ALogP 1.54, HBA 4, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIKey: FCLCWOFSMJBIJE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in CHO cells assessed as inhibition of human CRF-stimulated cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 423.77, ALogP 6.38, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(C)CCN(C)C)cc3OC)n2)c1
InChIKey: HEGYYHJXZKEXOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.6, ALogP 4, HBA 8, HBD 4, PSA 123.75, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)nc1
InChIKey: NGXHRENOZZFICP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.52, ALogP 5.42, HBA 4, HBD 3, PSA 66.05, QED 0.44
Compound (SMILES): Clc1cccc(-c2csc(-c3ncccn3)n2)c1
InChIKey: LNTDTPASEPEPFL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3253.28 nM (pChEMBL 5.489999771118164)
Descriptors: MW 273.75, ALogP 3.92, HBA 4, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: RCUMTHUGOYDMJE-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 468.33, ALogP 1.47, HBA 5, HBD 2, PSA 107.02, QED 0.52
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)cc1
InChIKey: XRHPCKXFAGNULF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.45, ALogP 6.11, HBA 6, HBD 0, PSA 50.08, QED 0.28
Compound (SMILES): CN1CC2CCC1(C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccncc1)CC2
InChIKey: TWYDFAZYKMBTCH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.89, ALogP 5.1, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccnc2)CC1
InChIKey: NHVAOEQMMRCDHG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.52, ALogP 5.8, HBA 3, HBD 1, PSA 48.47, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WVCPRNBQSCQLOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.82, ALogP 5.3, HBA 5, HBD 1, PSA 65.21, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCC(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: JPMOPOSAUITKLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.48, ALogP 5.04, HBA 4, HBD 2, PSA 86.92, QED 0.47
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: VKWPMMIKZVOWQM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.86, ALogP 5.14, HBA 2, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: AIFMRHRKFOQOQP-KESTWPANSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 433.55, ALogP 4.69, HBA 6, HBD 1, PSA 65.5, QED 0.58
Compound (SMILES): CCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UTQIQWGFEQDQAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 289.46, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCNC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MGWBPFUNMNRGQB-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 628.94, ALogP 8.76, HBA 3, HBD 3, PSA 78.43, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KGVNTOXMOUNAIX-PMAHFOJPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9 N154G mutant/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1792
Compound (SMILES): CC(C)Nc1ccc2ccn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: OYFRKTHVILHHEH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.43, ALogP 4.61, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: SMSXYLBFNBZZMQ-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.46, ALogP 2.58, HBA 5, HBD 2, PSA 113.01, QED 0.4
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIKey: VVIBTGQYFUHQHP-OQMUVNAHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 652.5, ALogP 3.46, HBA 11, HBD 3, PSA 177.35, QED 0.23
Compound (SMILES): CCCCCCCCc1cc(CCC(=O)O)c2c(=O)n(CC3CCCO3)c(N)nc2c1
InChIKey: WPOCDUBRCAGMKZ-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.56, ALogP 4.08, HBA 6, HBD 2, PSA 107.44, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: XDHIEWBZJYZMBU-QCENPCRXSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.69, ALogP 7.47, HBA 5, HBD 1, PSA 70.14, QED 0.21
Compound (SMILES): COc1nc2ccccc2nc1C(=O)Nc1nc2ccccc2s1
InChIKey: NAMMVBWHPQPIKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity 5-HT3A receptor in guinea pig ileum assessed as inhibition of 2-methyl-5-HT induced response preincubated for 10 mins followed by agonist addition
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFOHDLMNEFLYDT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 485.66, ALogP 5.59, HBA 8, HBD 1, PSA 62.11, QED 0.38
Compound (SMILES): COc1c(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: RHQISSLRSOMWGZ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.43, ALogP 4.37, HBA 8, HBD 2, PSA 124.3, QED 0.37
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCCC(C(C)(C)C)CC3)c2)NC(=O)N1
InChIKey: UGLRPVAOPXMURJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 560.67, ALogP 5.19, HBA 4, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): Cc1ccc2nc(OCc3ccccc3)oc(=O)c2c1
InChIKey: ZHBRZWJKBVLZJL-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 267.28, ALogP 3.08, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): CCC(OC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIKey: JEOAIQOULILFTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.76, ALogP 6.64, HBA 4, HBD 0, PSA 30.29, QED 0.47
Compound (SMILES): O=C(/C=C/Nc1ccccc1Cl)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1
InChIKey: GDHAFSIRXUMQCI-FBMGVBCBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 after 2.5 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 564.09, ALogP 6.15, HBA 6, HBD 4, PSA 112.22, QED 0.11
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1
InChIKey: WWIKOLOWSANPCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.22, ALogP 1.56, HBA 5, HBD 3, PSA 103.54, QED 0.74
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)c2)CC1
InChIKey: QPMMOAFXCIRODO-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 476.62, ALogP 2.84, HBA 4, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ccc3c2)c1)c1ccccc1
InChIKey: UDTHUDGULBFUEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.4, ALogP 4.67, HBA 2, HBD 3, PSA 73.99, QED 0.5
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: RIFJQXMTPTZOIF-UTNKIXDHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.65
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc(C(F)(F)F)nc2)CC1
InChIKey: JDLXDLRUJFWBQX-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 531.58, ALogP 2.95, HBA 5, HBD 2, PSA 94.64, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3cccc(Cl)c3)c3c(N)ncnc32)C1
InChIKey: SQTUAIPQKBTMIN-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 18.11 nM (pChEMBL 7.739999771118164)
Descriptors: MW 436.9, ALogP 2.84, HBA 7, HBD 1, PSA 99.16, QED 0.5
Compound (SMILES): Cc1cc(-c2cncc(-n3ncc4ccc(NC(C)C)cc43)n2)ccc1C(=O)O
InChIKey: BMXDCSMQHWMJCU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.44, ALogP 4.31, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: CMDHJYUFAKFOCL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(/C=C/COc3ccccc3)c3c(N)ncnc32)C1
InChIKey: PPSUGEOXQINUSA-AYAUWGRQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 404.47, ALogP 2.85, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3cccc(C#N)c3)ccc21
InChIKey: UWPXJESMESKRED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.53, ALogP 5.68, HBA 4, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2ccccc2)n1
InChIKey: GOYRHGQCANQEJI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 367.4, ALogP 5.91, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VYZMJELDCKNIEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.4, ALogP 2.44, HBA 6, HBD 3, PSA 144.56, QED 0.61