lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCc3ccc(F)cc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: YJTBAGGDIGVQNF-UHFFFAOYSA-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 559.68, ALogP 4.51, HBA 5, HBD 1, PSA 82.85, QED 0.46
Compound (SMILES): CC[C@@H](C)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: KCLCRDVIHOZLRB-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.65, ALogP 3.79, HBA 5, HBD 1, PSA 82.85, QED 0.66
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)O)cc3C(F)(F)F)C2=O)c1
InChIKey: AHFOFYPKUCDNTP-GFCCVEGCSA-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 444.41, ALogP 4.04, HBA 5, HBD 1, PSA 88.32, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)n2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: WKSWITOUPJYOBQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 587.7, ALogP 4.41, HBA 7, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): CNc1cccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)c1
InChIKey: NNZOPUIQGUQZOZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.42, ALogP 4.26, HBA 3, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): CON(C)C(=O)Oc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: MTHRJZCNFZAWJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 3.13, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: IAQVFAQSKCBOQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 687.89, ALogP 6.18, HBA 9, HBD 2, PSA 97.79, QED 0.19
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: RTULGPVETKENAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 579.81, ALogP 6.73, HBA 6, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): CNC(=O)COc1ccc2cnc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)cc2c1
InChIKey: PUFHJPREWLJYMW-HNNXBMFYSA-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 476.56, ALogP 3.59, HBA 8, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(CCO4)C3)c12
InChIKey: DAUGYFDHQHXEIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 394.43, ALogP 2.85, HBA 6, HBD 3, PSA 95.17, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: VLYKWSMXOXFMGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.54, ALogP 3.95, HBA 9, HBD 2, PSA 120.26, QED 0.25
Compound (SMILES): Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: KJDAPEOBMGLZBI-VXKWHMMOSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 474.57, ALogP 1.57, HBA 8, HBD 2, PSA 107.76, QED 0.52
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(CC5CC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: XJYOCSVWXFFIJP-PXOHRUDZSA-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 476.54, ALogP 2.25, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VRANZECSVKDQPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 609.12, ALogP 5.8, HBA 10, HBD 2, PSA 100.44, QED 0.23
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(-c5ncco5)c5c(N)ncnc54)c3)cc2n1
InChIKey: RGHPKEBDSYOBPL-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 464.49, ALogP 4.22, HBA 10, HBD 2, PSA 129.8, QED 0.37
Compound (SMILES): Cc1nc2cc([C@H](C)Sc3nncn3C)cc(NC(=O)c3cccc(C(F)(F)F)n3)c2o1
InChIKey: ARLDWVZVEHNMCI-JTQLQIEISA-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: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.46, ALogP 4.78, HBA 8, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCC(F)(F)CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: VVLQSJPUUCLBDN-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 515.57, ALogP 5.86, HBA 8, HBD 2, PSA 103.77, QED 0.29
Compound (SMILES): CC(C)OC1CN(C(=O)NCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2Cl)C1
InChIKey: CGCUIKPUGNWBHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.95, ALogP 3.59, HBA 7, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(C)=O
InChIKey: OTEFEZRIUOWLMH-KRWDZBQOSA-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 = 13.97 nM (pChEMBL 7.860000133514404)
Descriptors: MW 452.49, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.65
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: OFEHZEMFKMMTIO-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 435.53, ALogP 2.29, HBA 8, HBD 3, PSA 95.82, QED 0.57
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)cc1
InChIKey: ITJOSAAZGKMSOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.54, ALogP 4.3, HBA 4, HBD 1, PSA 68.17, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: BFBSWUQZJULHKI-SMIHKQSGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 639.73, ALogP 0.58, HBA 9, HBD 3, PSA 163.45, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc1
InChIKey: IPQZTOBDMJAGFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 286.34, ALogP 3.57, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: CLAOMDJUURAQOM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 671.71, ALogP 3.68, HBA 10, HBD 3, PSA 166.83, QED 0.21
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ncc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: UAYFFYGSAWAOBD-XQZLXVFMSA-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 531.55, ALogP 2.24, HBA 12, HBD 2, PSA 142.26, QED 0.33
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CCC(C)(C)F
InChIKey: WFEXZIZPQHIVAK-JTPUKKJKSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 6.02, HBA 2, HBD 2, PSA 56.33, QED 0.45
Compound (SMILES): O=C1CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: OQWJCQSNKTVANX-VMPREFPWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 586.66, ALogP 3.41, HBA 5, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: BJBCVCPNYGJCHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 551.76, ALogP 6.3, HBA 6, HBD 1, PSA 66.37, QED 0.25
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)NCCO)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: PFBONSPDICCUIS-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.63, ALogP 2.78, HBA 6, HBD 3, PSA 111.87, QED 0.4
Compound (SMILES): COc1ccc(-c2cccc(CN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: BPEUXQBJONDZHF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 601.77, ALogP 5.13, HBA 7, HBD 3, PSA 103.01, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5nc(-c6ccccc6)c[nH]5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HVYCCKBFDVHSHR-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 483.57, ALogP 3.22, HBA 5, HBD 2, PSA 98.4, QED 0.54
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(O)ccc3o2)cc1
InChIKey: CDWXREOLGKHQQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 367.4, ALogP 2.71, HBA 5, HBD 4, PSA 103.6, QED 0.38
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O)N1CCC2(CC2)C1
InChIKey: NSPVJYIUPCTVQW-CJAUYULYSA-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 569.6, ALogP 5.52, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: DFKICTCSFWHWMW-ICFOKQHNSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 597.44, ALogP 6.02, HBA 6, HBD 2, PSA 93.09, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Cc3nocc3C)c2)nc(C2CC2)n1
InChIKey: RDKOAFCSWCHISI-CYBMUJFWSA-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: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.46, ALogP 4.56, HBA 5, HBD 1, PSA 80.91, QED 0.68
Compound (SMILES): O=C(O[C@@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1)c1ccccc1[N+](=O)[O-]
InChIKey: VSTAIJIERDEOBL-XFEVJDRUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.42, ALogP 3.33, HBA 7, HBD 0, PSA 91.14, QED 0.33
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCNCC2)O3)cc1
InChIKey: ZPVSJEBWIOKIDC-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 = 8614 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.64, ALogP 4.43, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: NFRSBXLHEUPMBI-WUXMJOGZSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 580.35, ALogP 6.01, HBA 6, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: VYLAEZFQQZIONY-DZUOILHNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 703.8, ALogP -0.31, HBA 10, HBD 5, PSA 219.74, QED 0.22
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: RSQNWFQGKRBBTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to NLuc human A1 adenosine receptor expressed in HEK293-A cells in presence of 1 uM SLV320 by NanoBRET binding assay
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1197.49
Compound (SMILES): O=C(CCCCCCOc1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: WCQVFUXKLAALTE-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 353.42, ALogP 4.06, HBA 4, HBD 3, PSA 87.24, QED 0.31
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(C(F)(F)F)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: JOLWFZLCNPUDGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) measured by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 622.08, ALogP 6.1, HBA 8, HBD 2, PSA 76.63, QED 0.31
Compound (SMILES): Cc1cccc2nc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)ccc12
InChIKey: OGHJCULSZIREOL-HNNXBMFYSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 403.51, ALogP 4.78, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): C[C@@H](OC(=O)c1cc(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12)C(F)(F)F
InChIKey: YOUYXLLJMMDQQG-SNVBAGLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 466.8, ALogP 4.17, HBA 7, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCC(F)(F)C3)c12
InChIKey: MBGINKNHKGXQNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.42, ALogP 4.1, HBA 5, HBD 3, PSA 85.94, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cn(C[C@@]2(O)CCN(C(=O)[C@H](CO)CC3CCCCC3)CC2(C)C)c(=O)cc1-c1ccccc1
InChIKey: KFOBBIDJTVSUCV-UKJJDJLKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.73, ALogP 3.79, HBA 6, HBD 2, PSA 103.08, QED 0.52
Compound (SMILES): c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1
InChIKey: JSRSTHPRYBNVDX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by LC-MS/MS analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.52, ALogP 5.21, HBA 6, HBD 1, PSA 70.84, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)OC(C)(C)C
InChIKey: ZOTJPWIOCKAMRG-MKICQXMISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length HDAC2 incubated for 10 mins by Glo-luminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 462.67, ALogP 4.45, HBA 8, HBD 2, PSA 93.06, QED 0.18
Compound (SMILES): Cc1c(C(=O)Nc2cnn([C@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)noc1-c1ccccn1
InChIKey: RYYCROZTNZWKDJ-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 14810 nM (pChEMBL 4.829999923706055)
Descriptors: MW 509.41, ALogP 6.14, HBA 6, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): COCCN(CCOC)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WBXBKBULHNSKQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.49, ALogP 2.08, HBA 10, HBD 0, PSA 90.66, QED 0.45
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: CQDMGQMJAZRNFB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 382.52, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CCn1cnnc1C[C@H](C)c1cccc(NC(=O)c2cc(S(C)(=O)=O)cc(C3CC3)n2)c1
InChIKey: NPICJTQHXZLEFH-HNNXBMFYSA-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 453.57, ALogP 3.57, HBA 7, HBD 1, PSA 106.84, QED 0.56
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: VFINZLQIZIOBLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.52, ALogP 4.14, HBA 4, HBD 1, PSA 112.95, QED 0.36
Compound (SMILES): CC(=O)NCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: XBFHFSQZZHQPIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.44, ALogP 1.53, HBA 9, HBD 2, PSA 110.09, QED 0.54
Compound (SMILES): Cc1cc(I)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: SVLAHMNAIPTSSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.35, ALogP 5.43, HBA 5, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): CS(=O)(=O)[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: PLDVVTCRXXIJNN-OAHLLOKOSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 402.48, ALogP 1.02, HBA 8, HBD 1, PSA 118.04, QED 0.79
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cn(C)c(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c12
InChIKey: ADSUFZBNRIJHHG-DNKSNICWSA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.47, ALogP 3.54, HBA 5, HBD 2, PSA 96.43, QED 0.43
Compound (SMILES): N[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H]1O
InChIKey: HZHZTWSOBKLCAM-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2A adenosine receptor expressed in HEK293 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 468.32, ALogP 1.98, HBA 8, HBD 3, PSA 101.88, QED 0.5
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: YVQOYBIBWBAHKH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.43, ALogP 3.61, HBA 7, HBD 1, PSA 108.42, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)ccc1O
InChIKey: ZUVUYXIECOMIRX-FOWTUZBSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 584.72, ALogP 5.39, HBA 7, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: NGPXAOWJBUFQFX-VQTJNVASSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.4, ALogP 4.31, HBA 6, HBD 2, PSA 98.83, QED 0.61
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3nccs3)s2)cc1OC
InChIKey: USQNTAQKHGOWIT-XCZPVHLTSA-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 719.67, ALogP 6.54, HBA 11, HBD 0, PSA 117.37, QED 0.1
Compound (SMILES): CCc1c(Cl)[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: PTIWUIAAGUMGEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 342.83, ALogP 3.73, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIKey: FGPQIEDRTXLBES-OAHLLOKOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 497.93, ALogP 4.08, HBA 7, HBD 1, PSA 80.24, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(C(F)(F)F)c6)CC5)cc4)CC3)c2c1
InChIKey: SMOXYKMADBOSRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 323.46 nM (pChEMBL 6.489999771118164)
Descriptors: MW 655.81, ALogP 8.08, HBA 5, HBD 1, PSA 66.37, QED 0.12
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: YXUNOYKIQPHQPH-IOTFQGMFSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs by FRET plus assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1315.6
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(NC3CCNCC3)nc12
InChIKey: PQCAKUAELADLJK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 489.5, ALogP 3, HBA 8, HBD 3, PSA 95.82, QED 0.51
Compound (SMILES): C[C@@H](C(=O)N1CCC(F)(F)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: UJDNPWHCTGQTER-ZDUSSCGKSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.42, ALogP 2.22, HBA 4, HBD 1, PSA 61.34, QED 0.89
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C)c5c(N)ncnc54)c3)cc2n1
InChIKey: KZFCVIQBXJCXLU-UHFFFAOYSA-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 411.47, ALogP 3.88, HBA 8, HBD 2, PSA 103.77, QED 0.45
Compound (SMILES): N#C/N=C(\N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1
InChIKey: APHKHUSBFXJNCH-HNNXBMFYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 520.33, ALogP 0.93, HBA 6, HBD 6, PSA 198.8, QED 0.16
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC4)n1
InChIKey: HMVOQLVCCRWPOW-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 618.4, ALogP 5.26, HBA 7, HBD 2, PSA 121.94, QED 0.28
Compound (SMILES): CCNc1ccc2ccc(CC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: RBTWXKKSTPWHOF-ZDXOVATRSA-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 434.5, ALogP 2.25, HBA 9, HBD 4, PSA 131.34, QED 0.36
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C3CC3)n2)c1
InChIKey: WBYMISDIUVEWEM-LBPRGKRZSA-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 380.48, ALogP 3.59, HBA 7, HBD 1, PSA 85.59, QED 0.66
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIKey: HSYYLBRNKCHQFK-WELVUVILSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 742.99, ALogP 9.2, HBA 6, HBD 4, PSA 116.22, QED 0.03
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCC[C@H]3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC(F)(F)CN)c12
InChIKey: RBUPCHFLQXUXJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.93, ALogP 3.89, HBA 7, HBD 3, PSA 135.88, QED 0.32
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1
InChIKey: HNQWNNUKTSPZBM-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 536.64, ALogP 3.94, HBA 9, HBD 1, PSA 114.51, QED 0.22
Compound (SMILES): CC(Sc1nncn1C)c1cc(NC2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YGYNWFGAZRPQEW-UHFFFAOYSA-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 504.54, ALogP 4.44, HBA 8, HBD 1, PSA 85.17, QED 0.5
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(Cl)n2)c1
InChIKey: AOSXEMSRENNRGB-JTQLQIEISA-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 374.86, ALogP 3.36, HBA 7, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(Nc4ccccc4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: CVBUPSNKTFALHE-MHBOXNGFSA-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 480.57, ALogP 4.22, HBA 8, HBD 4, PSA 122.11, QED 0.29
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)cc(-c3ccccc3)n2)cc1
InChIKey: HHBRIBWQEWGZSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.52, HBA 8, HBD 2, PSA 124.27, QED 0.19
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCN)c12
InChIKey: CVWBCRURJFFDOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 490.95, ALogP 3.65, HBA 7, HBD 3, PSA 135.88, QED 0.32
Compound (SMILES): CN(C)c1noc(-c2cccc(CN(C)c3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: VJLZOOTVNDIQEF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as fluorescent intensity using hydrogen peroxide as substrate by HRP interference detection assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.42, ALogP 2.72, HBA 8, HBD 3, PSA 131.61, QED 0.44
Compound (SMILES): CC(NC(=O)c1cnn(C)c1N)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: ATCIIHRALMXYKU-WISNAQHKSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 615.8, ALogP 2.49, HBA 8, HBD 4, PSA 168.52, QED 0.3
Compound (SMILES): Cn1c(-n2cccc2)c(C#N)c2c(N)ncnc21
InChIKey: MAZVUUSCAWFJTP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 238.25, ALogP 1.21, HBA 6, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: GTAPSZMLICEUAC-ZDUSSCGKSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 407.47, ALogP 4.61, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIKey: SFWLKZJNLNIABS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 278.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 521.37, ALogP 4.12, HBA 8, HBD 1, PSA 104.81, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-n1ccc(C(F)(F)F)n1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: HROBTSPMTYYLKD-MXKZQLQBSA-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 584.53, ALogP 3.65, HBA 11, HBD 2, PSA 129.37, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XEJJHXZREQWBIF-VWLOTQADSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 616.68, ALogP 2.63, HBA 11, HBD 2, PSA 151.35, QED 0.38
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KZEKPERUEWEVSS-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 827.83, ALogP 5.28, HBA 7, HBD 5, PSA 174.17, QED 0.12
Compound (SMILES): CN1CC(Oc2cccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2)C1
InChIKey: IOSHCVZPTKPCAB-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 527.6, ALogP 1.03, HBA 8, HBD 1, PSA 108.85, QED 0.56
Compound (SMILES): N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4=O)ncc2C(F)(F)F)CC1
InChIKey: USEARZGMRUHRRW-TXEJJXNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 406.41, ALogP 3.16, HBA 6, HBD 4, PSA 104.96, QED 0.62
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(C#N)cc4F)cc3n2)CC1
InChIKey: XMDLNBHGNQECLZ-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.48, ALogP 3.93, HBA 6, HBD 2, PSA 85.07, QED 0.68
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4ccc(C)c(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: KMEMWLJSKOBNQJ-WULFEUASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.53, ALogP 3.1, HBA 7, HBD 1, PSA 80.59, QED 0.44