lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1-n1cc(C(C)C)c2cc(-n3nc(CO)n(CC)c3=O)c(F)cc2c1=O
InChIKey: UQGHOMFQXYMGGJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.51, ALogP 3.68, HBA 7, HBD 1, PSA 82.05, QED 0.49
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: WJONCSHOSXSCLM-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as residual enzyme activity using acetylthiocholine iodide as substrate and measured for 10 mins by Ellman's colorimetric assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.46, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): COc1ccc(OCc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)NCC3CCOCC3)nn2C)cc1
InChIKey: IRVWLECDTZMWBN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 715.25, ALogP 7.29, HBA 8, HBD 3, PSA 136.93, QED 0.1
Compound (SMILES): CCn1cc(-c2c(N)nn3ccc(-c4cnc(OC)c(OC)c4)nc23)cn1
InChIKey: LXRDGUUSPQVOOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 365.4, ALogP 2.27, HBA 9, HBD 1, PSA 105.38, QED 0.58
Compound (SMILES): COc1ccc(CCNCc2cc(OC)c3c(c2)OCO3)cc1
InChIKey: RIUVDCJCYGUFHV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of N-terminal ALKBH5 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 315.37, ALogP 2.76, HBA 5, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2cccc(F)c2)N(c2ccc(F)cc2)C1c1cccc(F)c1
InChIKey: ADOPCGOHJLZEFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 546.56, ALogP 7.87, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(Br)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: SNEOUBBJRCDTCE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 902.33, ALogP 10.36, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): O=C(Nc1ccc(-c2cncs2)nc1)c1cc(C(=O)c2ccccc2C(F)(F)F)c[nH]1
InChIKey: ZXWNTWYVQBQGSL-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Binding affinity to YTHDC1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 442.42, ALogP 5.04, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.O.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WVZSXKFQIVMBIP-SQYFXPODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in Sf21 cells using Gly-Pro-7-AMC substrate pre-incubated for 30 mins followed by substrate addition and measured for 1 hr by fluorescence based analysis
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 489.37, ALogP 2.37, HBA 5, HBD 1, PSA 92.42, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(N3CC4CC(C3)c3ccccc34)nc(N)n2)c1
InChIKey: ZHVQTCONFCXPMY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells at -40 mv holding potential measured after 5 mins by whole cell voltage clamp electrophysiological analysis
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.45, ALogP 3.83, HBA 5, HBD 1, PSA 64.27, QED 0.77
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCN1CCOCC1
InChIKey: JYVYUZTXCMHSJE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 583.69, ALogP 3.91, HBA 9, HBD 1, PSA 99.85, QED 0.2
Compound (SMILES): c1csc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c1
InChIKey: OZCLSNLJQSRJJM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.5, ALogP 5.77, HBA 7, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC3CC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NROORSXBSQBXTA-PIZIKKFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 682.91, ALogP 7.41, HBA 6, HBD 2, PSA 103.97, QED 0.22
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: CFZHPCJYZCWYEK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 901.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 578.6, ALogP 5.93, HBA 6, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCN(c5ccccc5)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: NQIUOQYDQHSBHU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 642.8, ALogP 5.78, HBA 8, HBD 1, PSA 84.63, QED 0.13
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)C2CC2)cc(-c2ccc(Cl)c(Oc3ccccn3)c2)c2cc[nH]c12
InChIKey: AORICYPGAMGKBS-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.96, ALogP 5.21, HBA 5, HBD 2, PSA 101.15, QED 0.39
Compound (SMILES): CC(C)COc1ccc(-c2cccc(O)c2C(=O)O)cc1C#N
InChIKey: VEXRCWFVTQCCOC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.66, HBA 4, HBD 2, PSA 90.55, QED 0.88
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: QDKJCWYOQNQBJP-FVUUGDKNSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.35, ALogP 3.98, HBA 5, HBD 2, PSA 89.55, QED 0.63
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(C(=O)N(C)C)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: FSBZLMWCSXRVNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.97, ALogP 4.62, HBA 7, HBD 1, PSA 96.77, QED 0.58
Compound (SMILES): COC(=O)[C@H](NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: TVBUNSHTYKZKDW-IFQZSBTPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 18950 nM (pChEMBL 4.71999979019165)
Descriptors: MW 439.47, ALogP 5.6, HBA 6, HBD 2, PSA 100.35, QED 0.3
Compound (SMILES): CCOC(=O)c1cc(Br)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: OOHHCDTVCLRAAQ-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 631.95, ALogP 5.83, HBA 8, HBD 1, PSA 111.24, QED 0.28
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: XKHCYTPOKJPNBJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 841.42, ALogP 9.74, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)COc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: LJTZVWMSLLSFEC-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.01, ALogP 5.18, HBA 4, HBD 2, PSA 90.65, QED 0.29
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccccc1F
InChIKey: JBZVDJPBKQUOJV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 296.1, ALogP 3.2, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])OCc1cn(-c2ccc(Oc3ccccc3)cc2)nn1
InChIKey: MSWJYKSHPPSNHX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 36660 nM (pChEMBL 4.440000057220459)
Descriptors: MW 430.42, ALogP 4.25, HBA 8, HBD 0, PSA 109.38, QED 0.23
Compound (SMILES): Nc1nc(NCCc2nc(Br)[nH]c2Br)c2nc(Br)[nH]c2n1
InChIKey: ILCLRSYSURLUSE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAcalpha (unknown origin) using CREB KRREILSRRPSYR-biotinylated peptide as substrate incubated for 45 mins in presence of ATP by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 480.95, ALogP 2.6, HBA 6, HBD 4, PSA 121.19, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4cnn(C)c4)cc3Cl)cc2[nH]1
InChIKey: SMYIRTWZKCFRRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.87, ALogP 4.06, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): O=C1Nc2ccc(C3=NCCN3)cc2[C@]12CC[C@H](Oc1ncc(Cl)cc1Cl)CC2
InChIKey: SLORZNWZXYKZFK-QCKZDCLWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.32, ALogP 3.95, HBA 5, HBD 2, PSA 75.61, QED 0.77
Compound (SMILES): COc1ccc(N2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: RVAUSGGQLKHITD-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.31, ALogP 2.19, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): CONC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: VYSFSXKVCJSRKM-NXHRWCDGSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.3, ALogP 3.89, HBA 5, HBD 2, PSA 89.55, QED 0.71
Compound (SMILES): COC(=O)[C@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: PQJNFHXJWWJPDX-GLYRRZRCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 38810 nM (pChEMBL 4.409999847412109)
Descriptors: MW 438.48, ALogP 4.94, HBA 5, HBD 2, PSA 87.99, QED 0.33
Compound (SMILES): Nc1nc(NCCc2c[nH]cn2)c2nc[nH]c2n1
InChIKey: CPFOTNMPWHCKHD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAcalpha (unknown origin) using CREB KRREILSRRPSYR-biotinylated peptide as substrate incubated for 45 mins in presence of ATP by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 244.26, ALogP 0.31, HBA 6, HBD 4, PSA 121.19, QED 0.52
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4Cl)c(=O)c3cc2F)c1=O
InChIKey: XJASKIYNFMGKBI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 0.418 nM (pChEMBL 9.380000114440918)
Descriptors: MW 456.91, ALogP 3.77, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccccc1
InChIKey: PJYYUOVOBKMJPH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 278.11, ALogP 3.06, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C(=O)NCC5CC5)nn(C)c4COc4ccc(OC(F)(F)F)cc4)cccc23)cc(C)c1Cl
InChIKey: PXNWNTAGNDQWEG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 725.16, ALogP 8.17, HBA 7, HBD 3, PSA 127.7, QED 0.1
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2F)c1
InChIKey: HDIKHYYPRXTLNM-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 541.02, ALogP 5.19, HBA 7, HBD 1, PSA 102.01, QED 0.37
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)CCC3N2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LCKVOKWMBNUQMT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 598.79, ALogP 5.22, HBA 6, HBD 2, PSA 86.9, QED 0.37
Compound (SMILES): CCOC(=O)CN1C(=O)C(=O)N(c2ccccc2)C1=O
InChIKey: JIPAIVUSBITBMY-UHFFFAOYSA-N
Target: Pyruvate carboxylase (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: A0A0H3JRU9
Assay: Inhibition of Staphylococcus aureus Pyruvate carboxylase using using pyruvate, HCO3-, ATP and NADH as substrate assessed as oxaloacetate formation by measuring NADH oxidation by spectrophotometry based malate dehydrogenase coupled enzyme assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.25, ALogP 0.54, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N(C)C)c2c(c1C(OC(C)(C)C)C(=O)O)[C@]1(CC2)CC[C@@H](C)CC1
InChIKey: LUMJMBRFSPKECC-YOIFNTHFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of HIV-1 integrase by ELISA based IN-DNA assembly/Strand transfer assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 415.57, ALogP 5.03, HBA 3, HBD 1, PSA 66.84, QED 0.75
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: KVLWDVXAVQTEGW-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells/N-terminal his-tagged/GB-1 fused human TPX2 (7 to 43 residues) expressed in Escherichia coli protein-protein interaction assessed as dissociation constant of compound binding to aurora A in presence of ATP by competitive fluorescence polarization assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 391.88, ALogP 3.33, HBA 3, HBD 2, PSA 82.27, QED 0.72
Compound (SMILES): CCC1=C[C@@]2(C(=O)N(C(=O)OCc3ccccc3)c3ccccc32)[C@H](C(=O)OC(C)(C)C)C[C@@]1(CC)N=C=S
InChIKey: QUCWBJAIFLMACN-IFDYJGHISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.69, ALogP 6.56, HBA 7, HBD 0, PSA 85.27, QED 0.18
Compound (SMILES): O=c1n(CCCN2C3CCC2(F)CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: IQXIMIMILVRHJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.49, ALogP 3.03, HBA 6, HBD 0, PSA 52.29, QED 0.65
Compound (SMILES): CSc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: AXXLQCMOBGUSIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT reuptake incubated for 30 mins by fluorescent dye uptake assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 383.54, ALogP 4.78, HBA 3, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)Cc2ccccc2)C1
InChIKey: UXBNNVBCJXBAPU-ZFWWWQNUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 1.64, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): Clc1cccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)c1Cl
InChIKey: IXHZQOJBEKNAHL-SFHVURJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.32, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)CCC32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RKMCNQHKKTURDJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 583.77, ALogP 5.9, HBA 5, HBD 2, PSA 83.66, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(N3CCCc4ccccc4C3)nc(N)n2)c1
InChIKey: WBZBBHZIGMQNLV-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells at -40 mv holding potential measured after 5 mins by whole cell voltage clamp electrophysiological analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.43, ALogP 3.69, HBA 5, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])OCc1cn(-c2cc3ccccc3oc2=O)nn1
InChIKey: GMOOKUXTICBQOK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 17660 nM (pChEMBL 4.75)
Descriptors: MW 406.35, ALogP 2.57, HBA 9, HBD 0, PSA 130.36, QED 0.21
Compound (SMILES): OCc1cccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c1
InChIKey: HAHPCRQUBGAVDK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.49, ALogP 5.2, HBA 7, HBD 2, PSA 70.93, QED 0.44
Compound (SMILES): COc1cc(-c2ccc3nc(NC(=O)NCCOc4cccnc4)cn3n2)cnc1OC
InChIKey: HZKFGLSKAKKBBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CC(C)NC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: NSEXQMDWKHPWPE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 518.62, ALogP 4.09, HBA 6, HBD 2, PSA 112.7, QED 0.35
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCN(C)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: BTYADSXEHZYTQP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 566.71, ALogP 3.82, HBA 8, HBD 1, PSA 84.63, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc2nc(N3CCC(NC(=O)c4cccc(C(F)(F)F)c4)CC3)sc2c1
InChIKey: YNYUMGXWGULZOG-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 477.51, ALogP 4.89, HBA 6, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): CCCCCCNC(=O)NC1CCOC1=O
InChIKey: DDMKIQQTUMXSDN-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 228.29, ALogP 1.18, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: XQCBTNFRVPULKC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 686.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.92, ALogP 3.84, HBA 9, HBD 3, PSA 122.26, QED 0.19
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c(C)c1
InChIKey: ZRYNKQRIUSAAQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.52, ALogP 6.03, HBA 7, HBD 1, PSA 59.93, QED 0.4
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(F)c1)C2
InChIKey: GCMSZASVMLJDJU-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.45, ALogP 3.24, HBA 5, HBD 0, PSA 42.54, QED 0.54
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)N2CC(O)C2)CC1
InChIKey: RLNMVTKCUHXSIF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 546.63, ALogP 3.08, HBA 7, HBD 2, PSA 124.14, QED 0.35
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(OCc2ccccc2)cc1F
InChIKey: KPTCFQSFRDOBIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 357.77, ALogP 4.67, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: PLUZOGUCIYXPFC-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 474.56, ALogP 4.01, HBA 7, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(N3CCCc4ccc(C)cc4C3)nc(N)n2)c1
InChIKey: YHPRNSCBRQIBFL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells at -40 mv holding potential measured after 5 mins by whole cell voltage clamp electrophysiological analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 360.46, ALogP 4, HBA 5, HBD 1, PSA 64.27, QED 0.76
Compound (SMILES): O=Cc1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: QXIIUXDOMYICNR-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 299.33, ALogP 4.97, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OC)c2)cc1OC
InChIKey: BSYPLFZDYFJNDN-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 cells assessed as increase in luciferase activity by counterscreen luciferase reporter assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 573.48, ALogP 5.33, HBA 8, HBD 1, PSA 111.24, QED 0.34
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: VQFDRESHEJPALS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 525.35, ALogP 3.57, HBA 9, HBD 3, PSA 161.06, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1)C1CCCCC1
InChIKey: FCIOFEULPWIVRC-PUDHBBIYSA-N
Target: GDNF family receptor alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.74, ALogP 6.96, HBA 5, HBD 2, PSA 89.55, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccc(-c5ccccc5)cn34)n2)cn1
InChIKey: AAFCJMADBSTNKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 558.09, ALogP 5.64, HBA 9, HBD 3, PSA 114.06, QED 0.13
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5ccn(-c6ccc(Br)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: ARHZYNVDTKIXEC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 613.44, ALogP 7.39, HBA 8, HBD 1, PSA 87.5, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5ccn(-c6ccc(C)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: PZRVIBIFSSVDAU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 548.57, ALogP 6.93, HBA 8, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC(=O)O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: RCDSDOMETATZFU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.25, ALogP 1.85, HBA 8, HBD 3, PSA 160.03, QED 0.49
Compound (SMILES): N#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc12
InChIKey: PNROZJIOSZGGBL-VQTJNVASSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 460.54, ALogP 2.45, HBA 9, HBD 4, PSA 144.98, QED 0.45
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cccc4F)c(=O)c3cc2F)c1=O
InChIKey: SDCPTWHYSKMLIY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In Vitro Assay: DHODH Enzymatic Assay: The following assay is referred to herein as the DHODH Enzymatic Assay. To detect DHODH enzyme activities, dichloroindophenol (DCIP) is added as the final electron acceptor in the assay. DCIP can accept electrons from the reduced coenzyme Q generated in the assay, or from dihydroorotate (DHO) via FMN by binding presumably to the ubiquinone pocket. DCIP solutions are blue, with an intense absorbance around 600 nm, but becomes colorless upon reduction (J. Biol. Chem. (1986) 261, 11386). The assay buffer contained 50 nM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM EDTA, and 0.1% Triton X-100 in MilliQ water. Substrate consisting of 20 mM DHO, 5 mM CoQ6, and 1 mM DCIP in assay buffer, initiates the reaction. The assay is run in end-point mode by quenching the reaction with the potent DHODH inhibitor brequinar. Absorbance measurements were obtained using the BMG Phera Star plate-reading spectrophotomer. Purified human DHODH was purchased from Proteros (cat. No. PR-0044). Chemicals were purchased from Sigma-Aldrich, Teknova, and Avanti Polar Lipids. Liquid handling was performed using Labcyte Echo and Formulatrix Tempest.
Measurement: IC50 = 0.435 nM (pChEMBL 9.359999656677246)
Descriptors: MW 454.48, ALogP 3.56, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3cccc(F)c3)C(=O)NC2=O)c2ccccc21
InChIKey: ZMQDQNHDARSXTF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: RBPNLYXEFLJLIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.52, ALogP 2.04, HBA 6, HBD 1, PSA 133.44, QED 0.4
Compound (SMILES): O=C(Oc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: JCVAXBHRQGIMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)N2CCN(C)CC2)CC1
InChIKey: URVWOTBQUBVUEH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 573.7, ALogP 3.65, HBA 7, HBD 1, PSA 107.15, QED 0.34
Compound (SMILES): O=C(OCc1ccccc1)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccccc12
InChIKey: FGINEIWOBPOXNL-VQGKEWTASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 85550 nM (pChEMBL 4.070000171661377)
Descriptors: MW 524.6, ALogP 5.4, HBA 7, HBD 0, PSA 85.27, QED 0.19
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ccccn3)CC1)C(=O)N2
InChIKey: JRFBWGPSQJGPLS-GGYDESQDSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.43, ALogP 3.04, HBA 4, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): O=C(COc1ccc(-c2cccc(Cl)c2)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UHJRHQZEFSPZFM-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Antagonist activity at GPR34 (unknown origin) by Glosensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.87, ALogP 4.2, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)cc(C)n1
InChIKey: BAVQCFCKEBDTRH-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.4, ALogP 4.8, HBA 4, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): N#CC1=C(N)OC2=C(c3sc(N)c(C#N)c3CC2)C1c1ccccc1
InChIKey: AHTMYMGKJHIOND-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 346.42, ALogP 3.37, HBA 6, HBD 2, PSA 108.85, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(C(F)(F)F)cc2)N(c2ccc(F)cc2)C1c1ccc(C(F)(F)F)cc1
InChIKey: AQHFDDAHTUXSMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 646.58, ALogP 9.62, HBA 4, HBD 1, PSA 41.57, QED 0.16
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZHWSHQYXNUKNFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 611.79, ALogP 4.82, HBA 6, HBD 3, PSA 106.77, QED 0.35
Compound (SMILES): Fc1ccc(Cl)c(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1Cl
InChIKey: IWWKFNUCZJIMLN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 515.42, ALogP 4.89, HBA 7, HBD 1, PSA 69.27, QED 0.37
Compound (SMILES): O=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)cc2)C(=O)N1
InChIKey: YHAKMFGDAMCBMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human OVCAR-3 cells assessed as inhibition of retinoblastoma protein phosphorylation at S807/811 residues measured after 24 hrs by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 819.83, ALogP 5.03, HBA 11, HBD 2, PSA 145.66, QED 0.17
Compound (SMILES): Cc1cn(C(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2O3)c2ccccc12
InChIKey: DUIIOOMDRXOVGK-BARDWOONSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 299.33, ALogP 2.47, HBA 4, HBD 1, PSA 68.53, QED 0.92
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: PKQLAXVKQYUVLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 611.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.94, ALogP 4.24, HBA 8, HBD 3, PSA 114.19, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2occc2c1
InChIKey: JGLRTHVIDGSNOQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fold with a buffer of 50 mM KH2PO4 to give a series of concentrations from 2000 nM to 0.524 nM. Then the diluted solution was added to a 384 well plate at 30 μL/well, and then to each well was added 30 μL of 21 mU/mL xanthine oxidase. The resulting solution was centrifuged at 3000 rpm for 1 min, shook and incubated at room temperature for 10 min, then to each well was added 30 μL of 600 μM substrate (xanthine); at the same time, the well was treated with the buffer (no compound, added the same concentration of enzyme and substrate) and a negative control well (no compound and enzyme, added the same concentration of substrate) were set up. After being incubated at room temperature for 5 min, absorbance at 290 nm was read by using PHERAstar FS microplate reader. The inhibition rate of the compound against xanthine oxidase (XO) was calculated by the following formula, and IC50 values were calculated by using GraphPad Prism 5.
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 279.25, ALogP 3.38, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): C[C@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F
InChIKey: IUWWRSQCDUQDEZ-LCMBLOJZSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.99, ALogP 5.46, HBA 7, HBD 3, PSA 112.6, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: OXEJWVIYJQIWAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.48, ALogP 2.13, HBA 6, HBD 1, PSA 133.44, QED 0.41
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)CCC(F)(F)F)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: SRORPUXBAUTXCS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 843.39, ALogP 9.62, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): O=CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1
InChIKey: UHGYXCDAGPVLMZ-ZRUFSTJUSA-N
Target: Tissue factor pathway inhibitor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P48307
Assay: Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 282.3, ALogP -0.83, HBA 4, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): C#CCOc1ccc(-c2cc(/C(C)=C\c3ccccc3)ncn2)cc1
InChIKey: HHDLYQSPNWJWAU-VKAVYKQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 7265 nM (pChEMBL 5.139999866485596)
Descriptors: MW 326.4, ALogP 4.72, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1cc(F)c(F)cc12
InChIKey: HDDATYUEPXHVTO-FJZVYHFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 = 43560 nM (pChEMBL 4.360000133514404)
Descriptors: MW 526.56, ALogP 5.28, HBA 7, HBD 0, PSA 85.27, QED 0.23
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C(=O)NCC5CC5)nn(C)c4COc4ccccc4)cccc23)cc(C)c1Cl
InChIKey: PJSRZVBACFTKRF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 641.17, ALogP 7.27, HBA 6, HBD 3, PSA 118.47, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)C1CCCCC1
InChIKey: WFFYOVBLIUGOOC-OVKKOYPGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.52, ALogP 5.99, HBA 3, HBD 2, PSA 61.69, QED 0.52