lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KRFHNLIBCDSPTA-ODPSWQPZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to rat alpha7 nAChRs assessed as dissociation constant
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1352.53
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6nccnc6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: RBXUJPNGIXZYFN-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 2.77, HBA 6, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: NEEPJQJEJYVZAP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.63, ALogP 4.74, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3c(o2)CCCC3)N1
InChIKey: GNCMAYWCUJRBJA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.98, ALogP 4.63, HBA 8, HBD 4, PSA 141.74, QED 0.38
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCCC2)C1
InChIKey: ZMARSXVIDDWELK-NAVQMUAQSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 575.79, ALogP 5.74, HBA 5, HBD 1, PSA 82.85, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(Sc3nnnn3C)cc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIKey: WWTATIAFYCWPNJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 4130.58 nM (pChEMBL 5.380000114440918)
Descriptors: MW 495.57, ALogP 3.46, HBA 12, HBD 1, PSA 118.33, QED 0.33
Compound (SMILES): COc1cc2ccc3c4ccccc4c(=O)n(CCN(C)C)c3c2cc1OC
InChIKey: KOEANQDLXROGRY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-Cy5-GATCTAAAAGACTT-pY-3' as substrate measured after 15 mins by gel based fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 376.46, ALogP 3.89, HBA 5, HBD 0, PSA 43.7, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CC(C(=O)O)C4)C3)cc2F)N1CC(C)(C)F
InChIKey: ZEUZRHUOQOIYHE-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.59, ALogP 5.83, HBA 3, HBD 2, PSA 59.57, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc2c1CCCC2
InChIKey: MAMLVCQKSSPFSI-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 14570 nM (pChEMBL 4.840000152587891)
Descriptors: MW 358.46, ALogP 4.76, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C(NC(c1ccc(OC(F)F)cc1)c1ccc(OC(F)F)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: CTGFGLMBRAQADP-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 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 504.36, ALogP 5.12, HBA 4, HBD 2, PSA 80.42, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CC3(CCC3)C2)c1
InChIKey: XAJGFLUCKGERSH-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 baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 516.67, ALogP 2.98, HBA 8, HBD 4, PSA 136.55, QED 0.42
Compound (SMILES): Cc1cc(SCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LWWODALQUYGABM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 288.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.5, ALogP 4.66, HBA 7, HBD 1, PSA 86.35, QED 0.49
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NNVBZEMSNYXWLK-IFLAPUEESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1493.74
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCC(N)=O)c4)nc32)c1
InChIKey: YKPCBCRAIPSEPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.6, ALogP 3.96, HBA 9, HBD 3, PSA 154.12, QED 0.27
Compound (SMILES): O=C(CSc1ncc(C(=O)O)c(=O)[nH]1)c1ccccc1
InChIKey: NAHGGWKCMVAKPT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by RapidFire Mass spectrometry assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 290.3, ALogP 1.44, HBA 5, HBD 2, PSA 100.12, QED 0.49
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(C3CC3)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: CFRSIUAHRSDXLA-XXBNENTESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 403.48, ALogP 2.62, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: YJPQZEPFUQDCST-WJKQRCEYSA-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 530.56, ALogP 2.85, HBA 11, HBD 2, PSA 129.37, QED 0.34
Compound (SMILES): COC(=O)CCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: UPIGNXWOLFGBKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 478.5, ALogP 4.72, HBA 5, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)NCCc2ccccc2)c1
InChIKey: KLBRUTADIYBICH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 296.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(F)cc1
InChIKey: HYJIAVIVEAZDKB-HXKJARSHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 539.35, ALogP -0.69, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): C[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2ccnc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: DQDSETDVVGILOS-SFHVURJKSA-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 baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 564.66, ALogP 3.47, HBA 8, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12
InChIKey: XJLFALCHIKJROZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 460.38, ALogP 5.15, HBA 5, HBD 2, PSA 66.37, QED 0.42
Compound (SMILES): CC(CCc1c[nH]cn1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HPZPTRUJGVIMLL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 320.39, ALogP 4.28, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)Cc3ccccc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: GBQYTZTZHCIGIZ-HHHXNRCGSA-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 577.73, ALogP 5.33, HBA 5, HBD 1, PSA 82.85, QED 0.29
Compound (SMILES): NCCC(O)c1cc(OCC2CCCCC2)ccc1F
InChIKey: QUEOKNXZYXEMSH-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 281.37, ALogP 3.17, HBA 3, HBD 2, PSA 55.48, QED 0.84
Compound (SMILES): CC(C)c1nccc2c1CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: GDIZERJKZSIYIG-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.48, ALogP 3.84, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)C[C@@H](C)C(=O)C1)C(N)=O
InChIKey: KQDJLXINTHKQGT-SVPADUAOSA-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 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 602.73, ALogP 1.36, HBA 10, HBD 2, PSA 183.65, QED 0.49
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@@]4(CCCCNC4=O)C2)CN3)c1F
InChIKey: BQNOSQCCTRPINT-DQEYMECFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.99, ALogP 3.96, HBA 5, HBD 3, PSA 100.35, QED 0.56
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C2CC2)NC1=O
InChIKey: ZFCDQIAPQONDSS-GDJIYFAZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.1, ALogP 5.63, HBA 8, HBD 1, PSA 110.83, QED 0.33
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)NCCN)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: NFSLGNAQQHYYRD-DHUJRADRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) binding
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 588.75, ALogP 6.12, HBA 6, HBD 2, PSA 100.61, QED 0.21
Compound (SMILES): O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2CC2CC2)c1
InChIKey: GMRYQLOEVCPEIV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.55, ALogP 5.08, HBA 4, HBD 1, PSA 68.17, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(Br)c2)cc1
InChIKey: IRSGMLGLYISWBW-OWOJBTEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 319.16, ALogP 3.13, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(Br)cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: AKJAGBRUFCBPTJ-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 baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 608.6, ALogP 4.74, HBA 7, HBD 4, PSA 123.66, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)CN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)CN(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: LWGFXVTVKOVTQM-KCWUOXQASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3694
Compound (SMILES): CCn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(NC)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ABWICUCWWQGPMT-XQZLXVFMSA-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 518.55, ALogP 3.16, HBA 11, HBD 3, PSA 138.16, QED 0.3
Compound (SMILES): CCOC(=O)N1C(Nc2nc3ccccc3o2)=NC(c2ccccc2Cl)C(C(=O)Nc2cc(C(=O)O)ccn2)=C1C
InChIKey: WHWGKUNUCYUREM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 574.98, ALogP 5.47, HBA 9, HBD 3, PSA 159.25, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C
InChIKey: DBHWMELZFHQJMY-BWCJJKRXSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 2130.49
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccccc4)c3n2)cn1)NO
InChIKey: VBNFLAWTBQKDRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 419.49, ALogP 3.82, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccncc2)cc2c1OCO2
InChIKey: SXKSZLGENIZSRU-ZEQRLZLVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 487.56, ALogP 3.35, HBA 6, HBD 0, PSA 81.2, QED 0.53
Compound (SMILES): COC(=O)C(F)(C(=O)OC)c1ccc(C(=O)Nc2cccc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: WLTXGNOMBOVBTI-GOSISDBHSA-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 baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 555.61, ALogP 2.85, HBA 10, HBD 1, PSA 123.19, QED 0.4
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)nc1
InChIKey: MCWOJRBAHATSFY-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.36, ALogP 2.31, HBA 4, HBD 1, PSA 72.26, QED 0.92
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CC(C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: UUXDENXZSISTQH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 551.49, ALogP 4.5, HBA 6, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn23)c(OC(=O)[C@@H](N)CCCCN)c1
InChIKey: KQVWYSUURGEGMH-VWLOTQADSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.09, ALogP 5.27, HBA 7, HBD 3, PSA 128.5, QED 0.12
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1ccccn1)CCC3
InChIKey: DIKNCSGXNBOYRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.41, ALogP 3.09, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): CN(C)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: WUPRAHSNJBLKQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.52, ALogP 2.48, HBA 9, HBD 2, PSA 112.06, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CN(Cc3ccccc3)CC(C)C)cc2)cc1
InChIKey: WKVMNVFVEGLSBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 478.66, ALogP 5.32, HBA 4, HBD 1, PSA 66.48, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)c1cc(-c2ccccn2)c(C(F)(F)F)[nH]c1=O
InChIKey: ZEPKBEBNBCHWPO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 507.54, ALogP 6.06, HBA 4, HBD 2, PSA 74.85, QED 0.35
Compound (SMILES): Cc1c(OCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: NLSCDENFKALNMR-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 288.3, ALogP 2.44, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cccc(CN)c3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: AGGLFGKCPOHXCX-RUZDIDTESA-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 535.69, ALogP 5.19, HBA 5, HBD 2, PSA 88.56, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: NOASFNUCHAXHFR-ZDUSSCGKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.9, ALogP 5.14, HBA 4, HBD 3, PSA 100.19, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CC2CCC1CC2n1cc(-c2cccc(C(N)=S)c2)c2ccc(N)cc21.Cl
InChIKey: SSFCVZFETMUKOQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.62, ALogP 3.51, HBA 5, HBD 2, PSA 94.35, QED 0.46
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCN(S(=O)(=O)C4CCCC4)CC2)O3)cc1
InChIKey: GQZPDAKMHIKJRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 602.82, ALogP 5.42, HBA 6, HBD 0, PSA 101.06, QED 0.38
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCC2
InChIKey: AVEDAPAOJZAOGK-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.56, ALogP 5.76, HBA 4, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: NAUBCEKZDIXMOC-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 2.75, HBA 7, HBD 2, PSA 126.83, QED 0.58
Compound (SMILES): O=C1OC(c2cccc3ccccc23)=N/C1=C/c1ccco1
InChIKey: PIUIQWVKECWLCN-LFIBNONCSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 289.29, ALogP 3.78, HBA 4, HBD 0, PSA 51.8, QED 0.53
Compound (SMILES): COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: RAVPTEGGRHPKOR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 557.7, ALogP 4.76, HBA 7, HBD 3, PSA 121.63, QED 0.23
Compound (SMILES): CC(O)(c1ccc(NC(=O)c2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F
InChIKey: UWUSSNVXDYKIMP-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 baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 292.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 505.54, ALogP 3.72, HBA 7, HBD 2, PSA 90.82, QED 0.64
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCC1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: WOELGNYRXZQOPS-NOZRDPDXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.65, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccc[nH]2)[nH]c2ccccc12
InChIKey: DNLWBMVPOHZUCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 331.38, ALogP 4.57, HBA 2, HBD 2, PSA 74.72, QED 0.42
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1cccc(OCCCN2CCCC2)c1)c1ccccc1
InChIKey: CAQRGDLVCVBLMB-ZIADKAODSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 427.59, ALogP 6.63, HBA 3, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: IWSNQHXPYYMOLJ-MLCQCVOFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 671.83, ALogP 0.44, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): Cc1cc(NC(=O)c2cc(F)c(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: RUNCBYWLWUKCHU-GOSISDBHSA-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 baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 596.68, ALogP 3.91, HBA 8, HBD 3, PSA 127.76, QED 0.42
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1
InChIKey: CYQBIEKMAGMCQN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.47, ALogP 3.95, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YYCNIKZOPYKSRX-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 487.03, ALogP 3.61, HBA 3, HBD 1, PSA 103.72, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(Br)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: HBUQVVXVMAKZEI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.45, ALogP 6.05, HBA 6, HBD 2, PSA 67.66, QED 0.35
Compound (SMILES): O=C(NCCO)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: CQVFIXWIESHQMO-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 402.42, ALogP 3.93, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(-c3cc(OC)ccc3OC)n2)cc1
InChIKey: GPTHCCQRTNWVKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 591.67, ALogP 4.41, HBA 11, HBD 2, PSA 166.52, QED 0.14
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(CF)CF)c2)n1)OCC
InChIKey: SEJMSXUVFZPJEL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 601.57, ALogP 5.24, HBA 10, HBD 1, PSA 135.05, QED 0.23
Compound (SMILES): Cc1cc(Br)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: BYCAMNPIFUUMNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from mouse adenosine A3 receptor expressed in HEK293 cells incubated for 60 mins by radioligand binding assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 451.35, ALogP 5.59, HBA 5, HBD 1, PSA 67.77, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@@H]2CCO)cc1
InChIKey: RLNHJHPJFKUJRV-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 721.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: OHLXFWYKIVZLDA-SANMLTNESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 529.69, ALogP 4.99, HBA 4, HBD 4, PSA 115.98, QED 0.26
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)CC(C)C)CCC3
InChIKey: SYSDUGMMXXNNNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.4, ALogP 3.5, HBA 2, HBD 1, PSA 45.33, QED 0.94
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1cccc(Cl)c1
InChIKey: MKRQKJVNJBNRRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 499.08, ALogP 5.73, HBA 4, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5(CCCOC5)C4)cc32)CC1
InChIKey: DYKBKRUDVASGLN-SAIGFBBZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.65, ALogP 5.27, HBA 6, HBD 1, PSA 66.93, QED 0.63
Compound (SMILES): [2H]C([2H])(C(=O)N[C@@H]1C(=O)NC[C@H]1O)C([2H])([2H])c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: CTXLPYZCBOVVQK-MSPAXOQBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6[nH]c(=O)[nH]c6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: DBXBUWWOEWFBNK-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.53, ALogP 2, HBA 5, HBD 3, PSA 118.37, QED 0.5
Compound (SMILES): CN(C)CCCNC(=O)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: HEGSHTFUWUOCNO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 2.68, HBA 5, HBD 1, PSA 66.71, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIKey: WBWLZNIJDQLKRI-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP 4.35, HBA 8, HBD 2, PSA 112.16, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
InChIKey: XCNXTQCSKATNGX-UHFFFAOYSA-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 581.72, ALogP 5.3, HBA 6, HBD 3, PSA 98.93, QED 0.22
Compound (SMILES): O=C(Nc1ccc(CN2CC[C@H](C(=O)O)C2)cn1)c1cccc(-c2ccc3c(c2)OCCO3)c1
InChIKey: ZRGPFIJARSWGEZ-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.5, ALogP 3.68, HBA 6, HBD 2, PSA 100.99, QED 0.58
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCCC2)ccc1OCCc1ccnc(N)c1
InChIKey: KXULTEQZCCVSNH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 506.65, ALogP 4.74, HBA 7, HBD 2, PSA 107.53, QED 0.36
Compound (SMILES): Cc1ccc(C23CC2CN(C(=O)[C@H]2C[C@]4(COC(=O)N4)C2)C3)cc1
InChIKey: KHFAGPLRBACJOJ-OQTYKQOSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 326.4, ALogP 1.98, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): O[C@@H]1[C@@H](CCc2ccc3[nH]ncc3c2)C[C@@H](n2ccc3c(NCCc4ccccc4)ncnc32)[C@@H]1O
InChIKey: NZGAOESAKLLFFR-CCOBIDFTSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 482.59, ALogP 3.88, HBA 7, HBD 4, PSA 111.88, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(-n2cccn2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIKey: BPTHCVDDCJEEIG-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 534.62, ALogP 2.6, HBA 8, HBD 2, PSA 103.59, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: CENXIKQNOHHKPJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 721.77, ALogP 6.49, HBA 12, HBD 1, PSA 146.73, QED 0.16
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(F)cc1OC
InChIKey: YZHYQDLQJLLFHF-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 531.61, ALogP 2.06, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: FJBPSCVGHZASPG-LJVHFRCJSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Affinity Phenotypic Cellular interaction: (HSP70 monomethylation in C2C12 cells) EUB0000236b PRMT7
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 827.45, ALogP 7.91, HBA 12, HBD 1, PSA 151.76, QED 0.1
Compound (SMILES): Cc1ccc2c(NCCNc3nc(-c4ccncc4)cc(=O)n3C)c3c(nc2c1)CCCC3
InChIKey: MOAQSSUKOCFXPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.55, ALogP 4.1, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC(C)(F)CC1
InChIKey: OYERXNJAVFMVLJ-LJQANCHMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 571.62, ALogP 5.39, HBA 6, HBD 0, PSA 63.49, QED 0.37