lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)Nc2nc(Nc3cc(OC)cc(OC)c3)cc(Sc3c[nH]c4ccccc34)n2)cc(OC)c1
InChIKey: GUKJOCOCINKOIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 572.65, ALogP 6.53, HBA 9, HBD 4, PSA 131.65, QED 0.14
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)ncnc3[nH]2)cn1
InChIKey: QQWIBGAHOYYRJQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.47, ALogP 4.42, HBA 6, HBD 3, PSA 100.52, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: RXCJZPBISMXQDN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 647.07, ALogP 5.33, HBA 11, HBD 4, PSA 165.41, QED 0.07
Compound (SMILES): O=C(Nc1ccc(Nc2n[nH]c(=O)c3ccccc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SFMCNMZVHCHZOH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.84, ALogP 5.98, HBA 4, HBD 4, PSA 98.91, QED 0.29
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3cccc(F)c3)c2)c1
InChIKey: LGNAFQPJJQSDPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 543.62, ALogP 5.34, HBA 6, HBD 3, PSA 109, QED 0.21
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: GZSBAXVVAPODNV-WDYVLNGVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalpha by LanthaScreen TR-FRET assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 764.97, ALogP 10.79, HBA 4, HBD 4, PSA 98.66, QED 0.05
Compound (SMILES): CCNC(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
InChIKey: UCBFFSCNFDWWSG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.09, ALogP 4.9, HBA 8, HBD 3, PSA 125.55, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(N4CCCCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: JEWSZJSRFNEGRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.58, ALogP 4.83, HBA 8, HBD 1, PSA 97.31, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UTWVEAGSAWXMLC-VTSAFIPYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 4049.46
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: UOMZJZLXDZFENX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 231.04, ALogP 2.34, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HDNOGTDKGLRKRH-GOBNXBNUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.7, ALogP 7.76, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)on5)cc4)ncnc3[nH]2)cc1
InChIKey: IIOFVTFGLVTOFI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.58, ALogP 6.04, HBA 7, HBD 3, PSA 125.8, QED 0.23
Compound (SMILES): CCCCCCCCCCCCNS(C)(=O)=O
InChIKey: IFRSZVJWYIYNAE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.45, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccccc3C#N)CC2)cc1
InChIKey: DQZAHERLIYHMBX-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.55, ALogP 3.8, HBA 6, HBD 1, PSA 68.96, QED 0.57
Compound (SMILES): O=C(O)CC1(C(=O)NCCc2cc3ccccc3[nH]2)Cc2ccccc2C1
InChIKey: FDTWUWNNDUHBGU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 362.43, ALogP 3.09, HBA 2, HBD 3, PSA 82.19, QED 0.63
Compound (SMILES): CCC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Br-]
InChIKey: FADWKFKHYXANRV-NEMIEIFKSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 421.56, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cnn1-c1ccccc1
InChIKey: OWWCMGSXUNDBEA-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 647.61, ALogP 6.79, HBA 6, HBD 4, PSA 131.14, QED 0.14
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CCl)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: FRTFRUYQUIDBPR-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.05248 nM (pChEMBL 10.279999732971191)
Descriptors: MW 636.15, ALogP 2.07, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): C/C=C/C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: DPMXWSJCLPNLDJ-RHRNASEZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: XVNKWVXSSPEOTE-GLSRBLSESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 2322.71
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N2CCCC[C@@H]12
InChIKey: KEPOSYCXRSSGCJ-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.52, ALogP 2.68, HBA 6, HBD 1, PSA 74.35, QED 0.78
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c(=O)c2cc1C
InChIKey: PPUGJFCYXKRJPB-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 543.69, ALogP 5.17, HBA 7, HBD 0, PSA 75.76, QED 0.26
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](C(N)=O)CC4)nc32)cc1
InChIKey: JDUQEHFYOAZGKI-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.41, ALogP 1.68, HBA 8, HBD 2, PSA 120.84, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: MRUBEOIIPXPOGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 15820 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.5, ALogP 5.18, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): O=C(O)c1csc2cc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc12
InChIKey: KGSIPXGKNKUPIP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 616.63, ALogP 8.09, HBA 7, HBD 1, PSA 85.03, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C3CC3)C(F)(F)F)c2=O)nc1
InChIKey: QZVXOKNSCBKFRN-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 616.63, ALogP 3.84, HBA 12, HBD 1, PSA 154.74, QED 0.28
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNc3cc([N+](=O)[O-])ccc3O)ccc12
InChIKey: DAUDWJUKGDAICB-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.49, ALogP 4.16, HBA 8, HBD 3, PSA 135.07, QED 0.14
Compound (SMILES): COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(C)ccc1OC
InChIKey: LRRCPXMMBDEGNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.41, ALogP 3.26, HBA 6, HBD 1, PSA 90.66, QED 0.75
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(F)cc1
InChIKey: FRVAEEMWIWELKQ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 586.68, ALogP 3.62, HBA 11, HBD 2, PSA 116.57, QED 0.32
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c([S+]([O-])O)cccc12
InChIKey: QSQRFECBUPREPJ-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.49, ALogP 2.93, HBA 6, HBD 4, PSA 108.92, QED 0.5
Compound (SMILES): FC(F)(F)Cc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: SELGYLPDJDLPJJ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.39, ALogP 3.29, HBA 5, HBD 3, PSA 78.52, QED 0.65
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
InChIKey: PBLIHKYNMUXZRL-XEMBYONJSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.31, ALogP -1.56, HBA 8, HBD 4, PSA 139.18, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2n[nH]c(=O)o2)cc1C(F)(F)F
InChIKey: FTQQVCVDTXTOAX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 272.23, ALogP 3.17, HBA 3, HBD 1, PSA 58.89, QED 0.91
Compound (SMILES): CC#CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: HMZGUBXDLSCJRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.49, ALogP 3.06, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: AIPICQLHLRIESB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 33.56 nM (pChEMBL 7.46999979019165)
Descriptors: MW 563.64, ALogP -0.13, HBA 13, HBD 1, PSA 159.4, QED 0.32
Compound (SMILES): CNC1CN(c2nc3ncc(Cl)cc3c3ncnn23)C1
InChIKey: ZUESIEDHNAEKDJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.73, ALogP 0.73, HBA 7, HBD 1, PSA 71.24, QED 0.75
Compound (SMILES): CCOc1ccccc1C(=O)N1C[C@H](c2nc(C(C)(C)O)c(C)o2)CC[C@H]1C
InChIKey: SKJTYOPFRSHHKZ-GDBMZVCRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.49, ALogP 4.02, HBA 5, HBD 1, PSA 75.8, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cn2)C[C@H](C)O1
InChIKey: GUGHZLAJQJKGHH-OYRHEFFESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.66, ALogP 4.87, HBA 7, HBD 2, PSA 99.27, QED 0.37
Compound (SMILES): Cc1cn2nc(-c3cc(F)c4nc(OC5CCN(C)CC5)sc4c3)cc(C)c2n1
InChIKey: GESFRHLQJQIBRC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 411.51, ALogP 4.23, HBA 7, HBD 0, PSA 55.55, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: LYIRORGYNWPXCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 42.25 nM (pChEMBL 7.369999885559082)
Descriptors: MW 563.64, ALogP -0.13, HBA 13, HBD 1, PSA 159.4, QED 0.32
Compound (SMILES): Cc1ccnc([C@@H]2CCCN2Cc2cc(N3CCN(C)CC3)nc(C)n2)c1
InChIKey: ILADYLLUFJNZRV-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 366.51, ALogP 2.58, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: MYAMUWYRJVEQJR-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 581.55, ALogP 5.63, HBA 5, HBD 2, PSA 80.81, QED 0.34
Compound (SMILES): O=C1N=C(NCC2CCN(CCO)CC2)S/C1=C\c1csc(-c2ccccc2O)n1
InChIKey: BURHJLJPVXBBPS-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 444.58, ALogP 2.78, HBA 8, HBD 3, PSA 98.05, QED 0.59
Compound (SMILES): O=c1[nH]cc(C2CCCC2)c2nccn12
InChIKey: ZNPRWQKCHUSLBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 203.24, ALogP 1.68, HBA 3, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: PUUZECJBMSJBKI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 555.54, ALogP 5.45, HBA 8, HBD 3, PSA 128.19, QED 0.29
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: PVYMEWFIIZLAAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.6, ALogP 5.53, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)n1
InChIKey: XWVMNVJNAULYTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.49, ALogP 4.8, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): COCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: RQJFPYJLJBDVLP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 499.52, ALogP 5.01, HBA 8, HBD 0, PSA 94.34, QED 0.26
Compound (SMILES): CNCc1ccc2c(c1)C[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HTLOHDUDQHMDET-BHASQYGXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 191084 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 446.91, ALogP 1.65, HBA 4, HBD 6, PSA 132.13, QED 0.23
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: ZVOUAGAHQPRZQW-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/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 893.44, ALogP 7.72, HBA 10, HBD 3, PSA 170.17, QED 0.07
Compound (SMILES): CCN(CC)CCOc1ccc2occc(=O)c2c1
InChIKey: UVZNOQWZLSDQBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 261.32, ALogP 2.51, HBA 4, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: LWZHOYAGYANMNW-QHOAOGIMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.85, ALogP 1.42, HBA 10, HBD 5, PSA 172.08, QED 0.22
Compound (SMILES): COc1cccc(-c2cnc3c4cccnc4nn3c2)c1
InChIKey: CAISXOXUGCDQGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): O=C(c1ccc(CNCCO)c(Cl)c1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: XUHFAZFUNNDMKL-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/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 353.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 406.91, ALogP 4.29, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FSLXBWOKEGSUPS-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3ccncc3)nc(-c3ccccc3)n2)cc1
InChIKey: PXHGGTUWGFIZHB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.44, ALogP 4.77, HBA 6, HBD 2, PSA 86.52, QED 0.5
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/CCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: KNKNYKQOFRQZRV-HWKANZROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 588.19, ALogP 8.22, HBA 5, HBD 3, PSA 83.48, QED 0.14
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCO2
InChIKey: KNYHDVKQSCBSFD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human His6-tagged IDO1 expressed in Escherichia coli BL21 incubated for 90 mins using L-tryptophan as substrate by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.48, ALogP 3.92, HBA 8, HBD 1, PSA 77.75, QED 0.5
Compound (SMILES): O=c1[nH]cc(Nc2ccccc2)cc1-c1ccccc1Br
InChIKey: OAKQUGAXVQPKJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) assessed as residual activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.21, ALogP 4.55, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: IJIMBHRRVMFBCK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 503.13, ALogP 5.9, HBA 5, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CCCC[C@@H]2C(=O)O)cc1
InChIKey: DNMFPIOJKDEAOY-SZOICLBVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.65, ALogP 5.91, HBA 7, HBD 1, PSA 86.69, QED 0.28
Compound (SMILES): CCN(CC)CCCOc1ccc2occc(=O)c2c1
InChIKey: ALAZYCIWYGSJKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 275.35, ALogP 2.9, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN1CCCC(CNC2=NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)S2)C1
InChIKey: RGPZEVYDKJKFNL-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.95, ALogP 4.5, HBA 5, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HYSWJWUKPITTJW-VWJSQJICSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4744.7 nM (pChEMBL 5.320000171661377)
Descriptors: MW 546.06, ALogP 4.9, HBA 8, HBD 2, PSA 118.5, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C5CC5)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NWLLJGVSVSXYSN-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.53, ALogP 4.09, HBA 6, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCC4CCCO4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XNKXKMIABXRUNJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 638.72, ALogP 5.08, HBA 8, HBD 2, PSA 137.4, QED 0.24
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HSROAOBZPFRFQR-HIWRWHBISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 582.57, ALogP 4.96, HBA 9, HBD 3, PSA 140.55, QED 0.21
Compound (SMILES): COc1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1
InChIKey: ZJWOHCMGUADUFY-AZGAKELHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 584.53, ALogP 6.41, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3C(C)(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: HMRMVEKMHOJNHO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.63, ALogP 5.7, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(N)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: DBXMGCYZCUKZRO-YFSCRWCDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.57, ALogP 4.15, HBA 6, HBD 2, PSA 103.75, QED 0.37
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3cc(Cl)ccn3)n3nccc3n2)C1
InChIKey: KTBUQJNYPCXMFT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.82, ALogP 2.45, HBA 7, HBD 2, PSA 84.37, QED 0.76
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: IRMKVBJNYMQMDC-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.5, ALogP 1.95, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): C[C@](CO)(CCCCO)Nc1nc(N)nc2cc(F)cnc12
InChIKey: WFMQOJSRWAWYDQ-CQSZACIVSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.35, ALogP 1.07, HBA 7, HBD 4, PSA 117.18, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: OWJCILGSOWXMQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 517.55, ALogP 3.13, HBA 11, HBD 3, PSA 167.49, QED 0.19
Compound (SMILES): NC(CCNS(=O)(=O)c1ccc(Cl)cc1Cl)COc1cccc(Cl)c1
InChIKey: CNWNRPAGYRCMDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.75, ALogP 3.72, HBA 4, HBD 2, PSA 81.42, QED 0.68
Compound (SMILES): COCCn1cnc(C)c1-c1nnc([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)[nH]1
InChIKey: AMRGLCZZAKTJCX-QFBILLFUSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as accumulation of inositol phosphate incubated for 1 hr followed by IP1-d2 addition by HTRF assay
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 456.98, ALogP 4.07, HBA 6, HBD 1, PSA 88.93, QED 0.58
Compound (SMILES): Cc1ccnc(NC(c2cc(C)ccc2C)c2ccc3cccnc3c2O)c1
InChIKey: MJOVUJAJAWRAIY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 369.47, ALogP 5.46, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O[C@@H](c3cccc(NC(=O)c4ccc(C(=O)[O-])c(-c5c6ccc(=O)cc-6oc6cc([O-])ccc56)c4)c3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RPFIIVOEPVNSPN-LUGDTMIOSA-I
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Displacement of fluorescent probe from human ST6Gal-1 by fluorescence polarization assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 866.62, ALogP 2.99, HBA 16, HBD 9, PSA 340.73, QED 0.06
Compound (SMILES): c1cnc2c(Nc3ccc4c(N5CCCCC5)nccc4c3)n[nH]c2c1
InChIKey: GGYXNEFKIIDDMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 344.42, ALogP 4.24, HBA 5, HBD 2, PSA 69.73, QED 0.58
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: SDMLSSUDWNOVMT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 384.46, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CN1C[C@@H](c2cccc3ccccc23)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: FJHCVAUTCYJNIR-SETSBSEESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 489.6, ALogP 5.66, HBA 5, HBD 0, PSA 54.45, QED 0.32
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(N[C@@H]4CCNC4)nn23)c(C(F)F)n1
InChIKey: JULGTIXGORJOCO-SECBINFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 376.37, ALogP 1.43, HBA 8, HBD 3, PSA 101.17, QED 0.62
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2)CC1
InChIKey: ZUWQNIVETLIDSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.67, ALogP 4.72, HBA 7, HBD 2, PSA 110.44, QED 0.35
Compound (SMILES): CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: CIUGVTHIGIBJMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.39, ALogP 5.08, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): O=C(O)CNc1nc(N2CCOCC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: RPEHUFLCBVHWLG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 17710 nM (pChEMBL 4.75)
Descriptors: MW 412.47, ALogP 2.88, HBA 7, HBD 3, PSA 103.79, QED 0.57
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2cccnc2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: QITOGXBPHWJEAJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 678.79, ALogP 3.9, HBA 9, HBD 2, PSA 163.28, QED 0.24
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cc[nH]n3)ccc12
InChIKey: HOWNBGZWAXBZST-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3nc(NS(C)(=O)=O)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OVOIHWKNZQREEB-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 2.83, HBA 6, HBD 1, PSA 96.67, QED 0.68
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cc[nH]c(=O)c23)CC1
InChIKey: KPDFVYSUAQPSIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: KSJFCHKRVINFCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 500.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.89, ALogP 2.77, HBA 7, HBD 2, PSA 128.18, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: SFKIXWLVRMIELZ-FBCVKHONSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 1112.2
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: WAWUFNNKQWAAKM-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 2559.98
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(N)c4)ncnc3c2)cn1
InChIKey: JWWJMNAKARMYPB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 316.37, ALogP 3.36, HBA 6, HBD 2, PSA 81.65, QED 0.57