lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)O)s1
InChIKey: MVIOXXJJRFAADN-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of castor beans ricin toxin A subunit assessed as depurination of ribosome using yeast ribosomes by qRT-PCR analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 232.3, ALogP 3.68, HBA 2, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Cc1nnc2c(NC3CCN(C)CC3)nc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIKey: YLZNMKRRKIBZCE-PMACEKPBSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.54, ALogP 1.18, HBA 8, HBD 2, PSA 107.76, QED 0.6
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1ccc(Cl)cc1
InChIKey: PIFCKWRZWHDYEJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 222.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 479.79, ALogP 5.73, HBA 4, HBD 4, PSA 85.75, QED 0.16
Compound (SMILES): CCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: PYJYLPCOHTVELW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Modulation of human 5HT2C expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 232.33, ALogP 2.47, HBA 3, HBD 1, PSA 28.4, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: VGBZVXNIRCSRBK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 2, PSA 121.36, QED 0.47
Compound (SMILES): COc1ncc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
InChIKey: YPKNBUJEWGTHBY-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.51, ALogP 1.63, HBA 7, HBD 1, PSA 104.73, QED 0.69
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)n[nH]c2cc1-c1cc(C)nc(C)c1
InChIKey: DQHZVYXUICCCKG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 379.46, ALogP 2.64, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): Cc1cn([C@@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-VIFPVBQESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): Cc1ncc(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)s1
InChIKey: QTIXZSCAKYBOJX-VGOFMYFVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 526.47, ALogP 4.41, HBA 7, HBD 2, PSA 105.98, QED 0.5
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: YQGVUJVQAVLSJD-SQJDFVELSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at 4 times Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1195.99
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)S3)nn1)C(=O)CCCCCn1cc(CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: AKEGTHWMJFJHBL-ZRVUYJCFSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of full-length DC-SIGN (unknown origin) expressed in human monocyte derived dendritic cells assessed as inhibition of binding to recombinant HCMV gB using flow cytometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3155.7
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2ccnn12
InChIKey: QQUWWVHIAJFQDD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.59, ALogP 1.25, HBA 8, HBD 1, PSA 105.48, QED 0.5
Compound (SMILES): CC(C)(CNc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: TZTREUMGTASECC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.48, ALogP 3.69, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): Br.Br.c1ncc(CC2CCNCC2)[nH]1
InChIKey: YGNJPNRDGXJQJX-UHFFFAOYSA-N
Target: Adhesion G-protein coupled receptor F1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T601
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: RRORRKQNFQOYKZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 530.7, ALogP 3.37, HBA 8, HBD 4, PSA 136.55, QED 0.41
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BDUMPWXYBZWXTO-YGEZULPYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): CC(C)CNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: WQWJYCUSYLZSRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 454.53, ALogP 4.14, HBA 6, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): O=C(C(CNC1COC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: IVITVQPOHPKAEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.6, ALogP 1.37, HBA 7, HBD 1, PSA 97.41, QED 0.56
Compound (SMILES): COc1cccc(-c2c(C#N)c3c(N)nc(C)nc3n2C)c1C
InChIKey: HMPUCAWWQYICEQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.36, ALogP 2.71, HBA 6, HBD 1, PSA 89.75, QED 0.79
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: CIBPIVAQARQOML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.62, ALogP 4.86, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): COc1cccc(Cn2ccc3cnc(Nc4cnn(CCCCCCC(=O)NO)c4)nc32)c1
InChIKey: YZXHJTBXNJUQCX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.54, ALogP 3.88, HBA 9, HBD 3, PSA 119.12, QED 0.17
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2s1
InChIKey: KNIDTDNXYIDWRH-MHWRWJLKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 561.52, ALogP 5.86, HBA 6, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccc(F)c(F)c3)nn12
InChIKey: YTRHNCWCCGYIBN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.26, ALogP 1.85, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: FWWCJVATVCYHKW-PRAQEBQASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 525.67, ALogP 4.17, HBA 5, HBD 1, PSA 82.85, QED 0.59
Compound (SMILES): CC(=O)N1C=Cc2nc(NC3CC3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1
InChIKey: UJPWZSCQYUJKMV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.48, ALogP 3.71, HBA 6, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): C[C@@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3cc(N4CCN(C)C(=O)C4)ccc3cn2)c1.O=C(O)C(F)(F)F
InChIKey: JMUFNIPMUBUGTB-FERBBOLQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 483.58, ALogP 3.24, HBA 7, HBD 1, PSA 96.25, QED 0.45
Compound (SMILES): Cc1cc(OCC2(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O2)no1
InChIKey: COPQMLDDHGHTAG-CNHKJKLMSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]-PDBu from recombinant human PKCepsilon by scintillation counter method
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.5, ALogP 4.06, HBA 6, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): Fc1ccc([C@]2(CCNCc3scc4c3CCC4)CCOC3(CCOCC3)C2)nc1
InChIKey: ARKWMWNNFDKQEQ-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 = 724.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.59, ALogP 4.55, HBA 5, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: RJBGBFUWDAKFSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 524.6, ALogP 4.06, HBA 9, HBD 2, PSA 110.51, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KNWLOSLCTAQNSO-AIMNYZPTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1939.32
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)cc1C
InChIKey: ZODAMEZBCMGEGI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.33, ALogP 2.19, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)cc(OC)c1
InChIKey: ROAKJZLCJIGPBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.03, ALogP 2.27, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): N#Cc1cccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: VIRXJIPZZFSDOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.35, ALogP 2.18, HBA 8, HBD 2, PSA 135.65, QED 0.57
Compound (SMILES): O=C(C(OC1CN(CCO)C1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: MGKXLFKZPXBBIA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.63, ALogP 1.04, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): N#CC(CCNCCCCC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: OMRTUEHYBPGJDW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.55, ALogP 6.3, HBA 4, HBD 1, PSA 59.37, QED 0.29
Compound (SMILES): CCNc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: JSVXBVAIHKLITN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human Btk in human Raji cells assessed as PhosY223 measured after 30 mins by cellular HTRF assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 255.28, ALogP 1.74, HBA 4, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): Nc1ccc(-c2n[nH]c3cc(-c4ccc(O)cc4)ccc23)cc1
InChIKey: VFOKPIRGSSFOQS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.35, ALogP 4.18, HBA 3, HBD 3, PSA 74.93, QED 0.49
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: SFNVUZGWWDUWJI-HDZLCOIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 541.69, ALogP 5.32, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(Cl)CC1
InChIKey: VGTCMYGKGIMPKU-LLVKDONJSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.89, ALogP 2.26, HBA 6, HBD 2, PSA 95.91, QED 0.78
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(=O)C(F)(F)F
InChIKey: HEDHFDLLWZBOLO-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 506.46, ALogP 2.5, HBA 5, HBD 1, PSA 95.48, QED 0.55
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccccc4F)cc3n2)CC1
InChIKey: STFCTZRFHURCAL-JOCHJYFZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.47, ALogP 4.06, HBA 5, HBD 2, PSA 61.28, QED 0.71
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: USBPOYIQCXNWQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCOCC1
InChIKey: IEQLWCFKWYLMAM-SQHAQQRYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.67, ALogP 3.76, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(S(C)(=O)=O)cc4F)cc3n2)CC1
InChIKey: FONDNEXKEYTNCS-HSZRJFAPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.56, ALogP 3.47, HBA 7, HBD 2, PSA 95.42, QED 0.6
Compound (SMILES): Clc1cccc(-c2csc3ncnc(N4CCOCC4)c23)c1
InChIKey: YZIQYKQJFHIQKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.83, ALogP 3.85, HBA 5, HBD 0, PSA 38.25, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UELLOIOSXYBLCZ-FDCSYSEZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1824.18
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(C)cc2Cl)cn1
InChIKey: GFVVZPSODZRENI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 519.01, ALogP 4.29, HBA 9, HBD 4, PSA 135.39, QED 0.28
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3cnc(C(=O)O)s3)cc2F)N1CC(C)(C)F
InChIKey: SBXHMYOGFLJNIV-JCQPUDPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 499.56, ALogP 6.35, HBA 4, HBD 2, PSA 69.22, QED 0.34
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CCC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O
InChIKey: OLGHKQPFBIYQAO-PWUYWRBVSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 534.59, ALogP 3.84, HBA 5, HBD 2, PSA 108.05, QED 0.62
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)cc2)cc1OC
InChIKey: KQAAEPBIUDFDEW-LRHLLKFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 706.62, ALogP 7.02, HBA 8, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc[nH]1
InChIKey: BQAGVEDGNRGWJO-LYYAMDBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: JFALEKLXZVKEKY-SFTDATJTSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.54, ALogP 1.18, HBA 8, HBD 2, PSA 107.76, QED 0.6
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: IMAQUYGNXCKZFP-VQHVLOKHSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 2 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.42, ALogP 2.87, HBA 5, HBD 4, PSA 120.52, QED 0.25
Compound (SMILES): O=C(CCCCCCCOc1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: HTCBATPYJZDQAP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.45, ALogP 4.45, HBA 4, HBD 3, PSA 87.24, QED 0.28
Compound (SMILES): Cc1cc(/N=N/c2ccccc2)ccc1OCCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: YMTMRPQOYKGHHI-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(S(C)(=O)=O)cc(C3CC3)n2)c1
InChIKey: FHSVVDSFISWJBW-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 439.54, ALogP 3.09, HBA 7, HBD 1, PSA 106.84, QED 0.61
Compound (SMILES): CC(=O)NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1noc2ccccc12
InChIKey: IQZIKJYKMORYPX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.56, ALogP 1.62, HBA 8, HBD 1, PSA 131.28, QED 0.5
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)cc1
InChIKey: CHOJSUXPQWHSGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.48, ALogP 3.83, HBA 5, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): O=c1c2ccccc2[se]n1-c1c(F)cccc1F
InChIKey: LHJSKFCASYYJBN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.16
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CCC2CCNCC2)[C@@H](O)[C@@H]1F
InChIKey: LIOCPQHURYKZAG-UMPJEAMMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 1.39, HBA 7, HBD 3, PSA 98.22, QED 0.77
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3[nH]ccc3c2)[C@@H](O)[C@H]1O
InChIKey: NMZLADFOYKUVMG-PIKADFDJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.45, ALogP 2.41, HBA 6, HBD 4, PSA 112.98, QED 0.44
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(F)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: CDPARKLXJHVYPT-GCQDIAHQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.43, ALogP 2.42, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): Cc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: FXRWQJAEZHTNFX-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.86, ALogP 4.25, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3ccc(O)cc3s2)CC1
InChIKey: VNJNYLCRHLFVHR-AOOOYVTPSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 = 5094 nM (pChEMBL 5.289999961853027)
Descriptors: MW 443.92, ALogP 3.75, HBA 9, HBD 3, PSA 131.84, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccccc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: NXRRBHAVCGYQIL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 508.63, ALogP 4.04, HBA 8, HBD 1, PSA 97.44, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](CCO)C1
InChIKey: WGWWHLAPJDJCKS-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3C[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)C3)c3ncnc(N)c23)n1
InChIKey: MTBRPOOFYAUMGR-IECBHUPTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 3.56, HBA 10, HBD 2, PSA 120.14, QED 0.36
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(N)ccc3o2)N1
InChIKey: KAQHXPQEXFINRM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 517.93, ALogP 4.18, HBA 9, HBD 5, PSA 167.76, QED 0.24
Compound (SMILES): COc1ccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: WLGJWOWUNPXNSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 26560 nM (pChEMBL 4.579999923706055)
Descriptors: MW 520.64, ALogP 4.23, HBA 9, HBD 2, PSA 110.51, QED 0.28
Compound (SMILES): CCCCc1cc(CCCC)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: UMQWDAHYJBEZPW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 447.63, ALogP 6.05, HBA 6, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): CCC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
InChIKey: OFKCTLDDZSLLFR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay
Measurement: IC50 = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 606.78, ALogP 5.59, HBA 8, HBD 3, PSA 107.42, QED 0.23
Compound (SMILES): CCc1nc(N)c2ccn(-c3cncc(COc4ccc5ccc(NC)nc5c4)c3)c2n1
InChIKey: LJEATMPYKZLDHR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.5, ALogP 4.13, HBA 8, HBD 2, PSA 103.77, QED 0.42
Compound (SMILES): COc1cc(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc(OC)c1
InChIKey: JGUNLVMXZSXJHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 481.08, ALogP 7.78, HBA 4, HBD 1, PSA 43.38, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1cccc(Nc2nc(C)c(-c3cc4c(c(S(=O)(=O)NC)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: INWLVQDIGNAMCF-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 582.75, ALogP 4.4, HBA 8, HBD 2, PSA 124.6, QED 0.36
Compound (SMILES): CCc1cc(NCCOC)c2ncc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: UKMXMTPDJCIDPF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 550.63, ALogP 3.94, HBA 12, HBD 2, PSA 143.71, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIKey: DPSDPDLIGHEHRB-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 623.52, ALogP 5.55, HBA 7, HBD 1, PSA 93.17, QED 0.2
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(F)F)c3)s2)cc1OC
InChIKey: JWASGQHJVWHEGW-CDZUIXILSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 762.66, ALogP 8.02, HBA 9, HBD 0, PSA 104.48, QED 0.08
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc(C4OCCO4)c3)cc2=O)CC1)c1ccccc1
InChIKey: AKNJULZZXUWEME-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 503.6, ALogP 3.5, HBA 7, HBD 1, PSA 93.89, QED 0.53
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(C)C)nc5c4)n3)nc2)CC1
InChIKey: DEIFYFMWJVRUHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA peptide substrate incubated for 2 hrs by by electrophoretic mobility change analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 515.6, ALogP 3.6, HBA 9, HBD 1, PSA 103.27, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: XZHROMACDCQYFI-UGMMWQEMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 865.39, ALogP 5.21, HBA 12, HBD 3, PSA 203.28, QED 0.09
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: LGWDVWIZDPGCFG-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 349.44, ALogP 2.36, HBA 5, HBD 0, PSA 73.12, QED 0.85
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: RSBRQRLAIMVFQM-TWSMVNEUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.46, ALogP 2.59, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)OC/C=C/COc2cccc(c2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: RHIBTMMMWWTHTQ-XKAFMRQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1618.96
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(-n6ccnc6)ccc5o4)n3)cc1)CC2
InChIKey: POILDAQOHMNGEW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 754.8, ALogP 5.51, HBA 14, HBD 1, PSA 160.89, QED 0.17
Compound (SMILES): Cc1cc(Nc2ncnc3c2OC(C)(C)C(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: FLEVLHIWYWHFRF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 540.63, ALogP 5.77, HBA 8, HBD 4, PSA 135.09, QED 0.25
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(OC2CC2)c1
InChIKey: UPPMUKOZKWUEPN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.63, ALogP 2.15, HBA 7, HBD 1, PSA 97.41, QED 0.53
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: VXBGZMYAZXUHNH-CEMLEFRQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.64, ALogP 7.13, HBA 4, HBD 2, PSA 98.45, QED 0.18