lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIKey: MDVFJSDGXRDOQF-LPYMAVHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of recombinant human PTP1B using pNPP as substrate assessed as inhibition constant preincubated with compound for 10 mins followed by substrate addition and measured by Lineweaver-Burk plot analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.5, ALogP 4.37, HBA 5, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): CN(C)CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: RDXUXJLQXOFAJG-YVLHZVERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.02, HBA 6, HBD 2, PSA 69.62, QED 0.66
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JMRIMSSEQZMFML-MBQLAUTMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at eYFP/RLuc-tagged GHSR1a (unknown origin) transfected in HEK293 cells assessed as beta-arrestin 1 recruitment incubated for 20 mins by BRET assay
Measurement: EC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 2563.95
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C(F)(F)F)c1
InChIKey: VDNAELQCMYRZES-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 488.5, ALogP 3.58, HBA 8, HBD 1, PSA 89.98, QED 0.41
Compound (SMILES): Nc1cnc(-c2nc(C3=CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: LJNBIOJIKHSPDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from N-terminal GST-fused truncated recombinant human mTOR (1360 to 2549 residues) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 3089 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.38, ALogP 0.55, HBA 9, HBD 1, PSA 112.17, QED 0.85
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(C4CCCC4)n3n2)CC1
InChIKey: KVWXGYPTSLXJAH-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.71, ALogP 4.6, HBA 8, HBD 3, PSA 117.65, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIKey: PPWJHBUYVAYYHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.55, ALogP 4.58, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1-c1cnn(CCC#N)c1
InChIKey: VYUZMRQDNWEZOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 308.35, ALogP 2.04, HBA 8, HBD 1, PSA 97.24, QED 0.77
Compound (SMILES): CC(=O)NCCCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: KYCRKGDWMLEMBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 765.15 nM (pChEMBL 6.119999885559082)
Descriptors: MW 508.55, ALogP 3.22, HBA 7, HBD 4, PSA 119.48, QED 0.38
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)c(F)c1
InChIKey: LOFDEQUBUKAINK-MDZDMXLPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.46, ALogP 4.52, HBA 5, HBD 0, PSA 52.71, QED 0.34
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CCn5cccn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: OSSRMVUQTWLGNG-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 1.52, HBA 6, HBD 1, PSA 87.54, QED 0.74
Compound (SMILES): O=C1CCC(c2ccccc2)C(=O)N1
InChIKey: KAKZYGLQCHMNGS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 189.21, ALogP 1.21, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2nnc(Cc3ccc(Cl)c(Cl)c3)s2)cc1
InChIKey: GTOBSSJVZOEIIQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.8, ALogP 7.07, HBA 5, HBD 0, PSA 43.08, QED 0.28
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(C(=O)OCc5ccccc5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XCRBYTWFWKVVLQ-NBCVKUGOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.61, ALogP 0.95, HBA 12, HBD 4, PSA 182.88, QED 0.26
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3n2)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: GHWROBLEMLUTAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Measurement of JNK3 Enzyme Activity: First of all, after a substrate was inserted into a prepared base reaction buffer solution (20 mM Hepes (pH 75), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO), a human JNK3 enzyme was added into a prepared substrate solution and then mixed together. As the substrate, ATP (10 μM) and ATF2 (3 μM) were used, among which the ATP was also used as a common substrate. Then, compounds of Examples 1-18 and 25-36, which were dissolved in 100% DMSO, were inserted into an enzyme reaction solution, and then cultured at room temperature for 20 minutes. Then, 33P-ATP was inserted into the above reaction mixture solution to initiate a reaction, then cultured at room temperature for 2 hours, and then an enzyme activity was detected by means of a filter-binding method.Particularly, after each 25 μl of the resulting solution was slowly spotted on P81 paper, it was inserted into a scintillation vial, and washed with 0.75% phosphoric acid four times for 10 minutes each, and with acetone once for 5 minutes. 5 ml of scintillation cocktail was inserted into the above scintillation vial and a resulting signal was read by means of a scintillation counter.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.47, ALogP 3.53, HBA 8, HBD 1, PSA 101.54, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCCCCc1ccccc1
InChIKey: WXPDTRRFNURPSB-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues) expressed in Escherichia coli BL21 (DE3) cells by SPE-MS analysis
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 3, PSA 99.52, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc4c(c3)N(C)CCO4)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: LBVPYCHFUOFKSH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 475.56, ALogP 3.39, HBA 10, HBD 3, PSA 118.04, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
InChIKey: OOAHQJLYDSAULT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 V617F mutant (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 355.32, ALogP 4.38, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): CC(O)CNC(=O)C1CCC(NC(=O)c2ccc(NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)c(F)c2)CC1
InChIKey: BHAVZQLEXFITKY-LVNTTWSVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 542.7, ALogP 4.48, HBA 4, HBD 5, PSA 119.56, QED 0.35
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCOCC3)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PMORXRXVZXFAED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 584.06, ALogP 5.74, HBA 7, HBD 1, PSA 75.13, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: AHOBZZXGBKQKSE-WJOKGBTCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.93, ALogP 9.35, HBA 7, HBD 1, PSA 113.6, QED 0.11
Compound (SMILES): O=C1C(Cl)=C[C@H](O)[C@@H](O)[C@@]12CCc1cc(O)cc(Cl)c1O2
InChIKey: YGQPAQJQVNMXAE-ZLKJLUDKSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 331.15, ALogP 1.54, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C3CC3)cc12)C(=O)O
InChIKey: QOCJESKTFDEJKQ-ZWGOZCLVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 399.47, ALogP 3.78, HBA 5, HBD 1, PSA 85.6, QED 0.65
Compound (SMILES): CNc1nc(NCC(N)c2cccc(Br)c2)nc2c1cnn2C
InChIKey: SCGUJJJAPZSKOT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 376.26, ALogP 2.28, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(O)cc3cccnc23)cn1
InChIKey: GYANNDNFAKCHEC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.53, ALogP 3.91, HBA 7, HBD 3, PSA 103.27, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNC(=O)COc4c(Br)cc(/C=C5\C(=O)Nc6ccc(I)cc65)cc4Br)nc(C)c3c2C)cc1
InChIKey: BYPQUTISFKWFMK-DXJNIWACSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as dissociation constant incubated for overnight by fluorescence polarization assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 999.54, ALogP 7.78, HBA 9, HBD 3, PSA 149.24, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(c3ccc4c(c3)OCO4)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: QEPZQARHHYAPAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.57, ALogP 1.79, HBA 8, HBD 3, PSA 171.12, QED 0.43
Compound (SMILES): Cc1cc(C(C)C(=O)O)ccc1-c1ccc(F)c(F)c1
InChIKey: RFOWFZQYLUNARR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 276.28, ALogP 4.13, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): Clc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: VZXZJFDWEQJFAB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.3, ALogP 5.61, HBA 5, HBD 0, PSA 48.01, QED 0.38
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: WIDICXJAMDIRRX-DJKKODMXSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.39, ALogP 3.3, HBA 6, HBD 3, PSA 79.09, QED 0.4
Compound (SMILES): Cc1ccc(-c2csc(-c3cccnc3)n2)c(C)c1
InChIKey: RESNCEAATMWALJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibiton of human CYP17A1 C17, 20 lyase activity in human H295R cells using 17alpha-hydroxypregnenolone as substrate by HPLC based UV detector analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.37, ALogP 4.49, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCOCCNC(=O)CCn1cc(-c2ccc(NC(=O)C(NCC(C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: NDDVZNYJQMPVQV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by radiometric assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 579.71, ALogP 4.43, HBA 8, HBD 3, PSA 133.96, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: ALZYGOCWUAGMMY-BRNADKDGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to 6x-His-TEV-tagged human MDM2 (17 to 111 residues) assessed as inhibition constant by SPR analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1616.92
Compound (SMILES): CC(C)(Oc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1)C(=O)O
InChIKey: VMTYJQKZZUYIGU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 538.43, ALogP 8.01, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccs2)cc1
InChIKey: ISNHERVBKCSTTG-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.59, ALogP 2.32, HBA 5, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)Cc2ccccc2)CCC3)CC1
InChIKey: NJZKUBRAMHOLNY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 405.59, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): NCCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: CWNKYAFNINPPRM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.59, ALogP 2.67, HBA 5, HBD 3, PSA 96.69, QED 0.54
Compound (SMILES): c1cc2c(NC3CCCCC3)c(-c3cn[nH]c3)cnc2[nH]1
InChIKey: PJCKNPPKQKUJQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 281.36, ALogP 3.7, HBA 3, HBD 3, PSA 69.39, QED 0.69
Compound (SMILES): COc1cccc(CNCCc2ccc(O)cc2)c1OCc1ccccc1
InChIKey: CCXQHLTVKKGQQD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)c1
InChIKey: CGYVNNMDBLVCOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.59, ALogP 1.54, HBA 6, HBD 1, PSA 113.25, QED 0.69
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)C([2H])([2H])c1cn(C)nc1-2
InChIKey: VTYPBYVBXKSULS-JIZANVDTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 431.5, ALogP 3.51, HBA 8, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
InChIKey: ZLRQBYKTDVAMPK-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.62, ALogP 5.27, HBA 7, HBD 1, PSA 68.74, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)csc1OCc1ccc(CN)cc1
InChIKey: RMINZFWSLOOUSR-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD-L1 (18 to 134 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by MST assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.41, ALogP 4.46, HBA 4, HBD 1, PSA 59.04, QED 0.75
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3ccc(C(F)(F)F)nc3Cl)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: LBCNPILPPQLOKG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in C57BL/6 mouse BMDM cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 529.33, ALogP 5.65, HBA 9, HBD 0, PSA 91.11, QED 0.28
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@@H]1C(=O)Nc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: DCYOVQDQHHBJOG-VTMRUAGOSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 551.6, ALogP 5.94, HBA 6, HBD 2, PSA 103.32, QED 0.28
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCC2CCCCC2)=C1C
InChIKey: BEVAJAFZPYBOJJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.95, ALogP 4.7, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2cccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
InChIKey: TUSTXZMNFDXEMV-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 680.92, ALogP 6.49, HBA 8, HBD 2, PSA 99.69, QED 0.15
Compound (SMILES): Cc1cc(CN2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)C2(C)C)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JGFHYDRBVXKYDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.49, ALogP 5.31, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccc5nc6c(c(N7CC[C@H](N)C7)c5c4)CCCCC6)ccn3)cc2)CC1.Cl
InChIKey: DOHVXXFLXSSSSY-SNYZSRNZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 4378 nM (pChEMBL 5.360000133514404)
Descriptors: MW 611.82, ALogP 4.78, HBA 8, HBD 2, PSA 107.69, QED 0.3
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(=O)O)cc4)cc23)c1
InChIKey: WDTMMWXYUKMGGU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 372.43, ALogP 4.27, HBA 4, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CCN(CC)CCCNc1ccc([N+](=O)[O-])c2sc3ccc(OC)cc3c(=O)c12
InChIKey: BWEYQONVTCKUID-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 415.52, ALogP 4.48, HBA 7, HBD 1, PSA 84.71, QED 0.24
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc2nccnc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: OHWXQCZWRQKQLA-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 503.95, ALogP 4.21, HBA 8, HBD 1, PSA 119.13, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)OCCC2O
InChIKey: OUINKWKBLWPYQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 164.2, ALogP 1.81, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): OCc1ccc(-c2nc3c(NCc4ccccc4)ncnc3[nH]2)cc1
InChIKey: NOFFPDGVLVHQSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.38, ALogP 3.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): [N-]=[N+]=NCc1cc(CNCCOCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)cc(N=[N+]=[N-])c1
InChIKey: BBZFUZSXKKUQNU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.54, ALogP 6.4, HBA 7, HBD 1, PSA 158.22, QED 0.1
Compound (SMILES): CS(=O)(=O)c1sc(Oc2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: PHQHXQAFRAVKSP-LBPRGKRZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 405.83, ALogP 3.69, HBA 6, HBD 1, PSA 87.39, QED 0.84
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
InChIKey: DQGNINFYAAEZKL-FSRLHOSWSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 753.33, ALogP 4.95, HBA 10, HBD 2, PSA 141.89, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: KETONYSSYMKCKD-CRFLNCJASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 3422.93
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(Br)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: RSNKHJAXSGCUCQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 696.51, ALogP 8.25, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccc2c(c1)OCO2
InChIKey: VMSSVDPDTGWQMT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.36, ALogP 3.99, HBA 7, HBD 1, PSA 87.38, QED 0.39
Compound (SMILES): CSCC[C@@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: TYKHHWAQKYVBAY-MFLWRNBYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 92147 nM (pChEMBL 4.039999961853027)
Descriptors: MW 1511.93
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c(OCC3CC3)c2)cc1OC
InChIKey: UKCVEJZPSJLERM-DMOKUUNGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 790.74, ALogP 7.04, HBA 10, HBD 1, PSA 122.5, QED 0.07
Compound (SMILES): C[C@H]1C[C@@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-DCJVNFDWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): CCCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: JSLMCFHKNPPUPG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.93, ALogP 5.47, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: BOZHOEIQFVNBHK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 5445.03 nM (pChEMBL 5.260000228881836)
Descriptors: MW 542.07, ALogP 4.18, HBA 7, HBD 6, PSA 140.3, QED 0.15
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)o1
InChIKey: YVSLJAICTSVCDB-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 2.81, HBA 6, HBD 2, PSA 79.52, QED 0.72
Compound (SMILES): Cc1ccc(-c2ncc3c(ccn3C[C@@H]3CCNC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: XOVXJEMBJYKPFQ-HXUWFJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Activity: Human recombinant LSD1 protein expressed in E. coli cells was purchased from Active Motif (Carlsbad, Calif.). Biotin-labeled Histone H3K4Me peptide (residues 1-21 with Lys 4 monomethylated) substrate was purchased from Anaspec (Fremont, Calif.). Enzymatic activity was assessed using the AlphaLISA technology from Perkin Elmer Life Sciences (Waltham, Mass.). 2.5 μL of compound solution and 5 μL of LSD1 solutions in the assay buffer (50 mM Tris, pH 9.0, 50 mM NaCl with 0.01% Tween20 and 1 mM DTT added right before the assay) were added into a white low volume 384 well microtiter plate. This mixture solution was incubated for 15 minutes with gentle shaking at room temperature. Demethylation reaction was initiated by adding 2.5 μL of Biotin-H3K4Me peptide substrate solution in the assay buffer. Final concentrations of LSD1, Biotin-H3K4Me peptide substrate, and DMSO were 4 nM, 80 nM, and 1%, respectively. The reaction was allowed to proceed for 60 minutes in dark with gentle shaking at room temperature, after which 5 μL of Anti-H3K4 AlphaLISA acceptor beads in detection buffer from the manufacturer was added into the reaction mixture followed by incubation for 60 minutes. 10 μL of Streptavidin labeled AlphaLISA donor beads in detection buffer was added into the mixture followed by 30-minute incubation. Final acceptor and donor beads concentrations were both at 10 μg/mL. Plates were read on a BMG CLARIOStar multimode plate reader from BMG Labtech (Ortenberg, Germany) with an excitation wavelength of 680 nm and emission wavelength of 615 nm. IC50 values of inhibitors were obtained by fitting the fluorescence intensity vs inhibitor concentrations in a sigmoidal dose-response curve (variable slope) with a non-linear regression using Prism 7 (La Jolla, Calif.).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.51, ALogP 5.16, HBA 4, HBD 1, PSA 53.64, QED 0.52
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(F)c2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: SSIWQCYLGHKCQZ-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.38, ALogP 3.71, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): O=C(NCCCCN1CCN(c2ncccn2)CC1)c1n[nH]c2ccccc12
InChIKey: JSLOZIRNJAUGHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 379.47, ALogP 1.69, HBA 6, HBD 2, PSA 90.04, QED 0.61
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cnn1C
InChIKey: RUHSXHIFRRSHTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.54, ALogP 4.89, HBA 6, HBD 1, PSA 58.87, QED 0.52
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3ccccc3)c(=O)c2cc1F
InChIKey: KCMRSIBAIALJIV-OBGWFSINSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 526.7, ALogP 7.02, HBA 5, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-CXQPBAHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 566.44
Compound (SMILES): CCCCCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCC)c3CN1CC2
InChIKey: GUEHIYRLOQCWLO-NRFANRHFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.54, ALogP 5.11, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)Cc3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: PLBBMNVLYUEPKQ-MOPGFXCFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 669.71, ALogP 3.05, HBA 9, HBD 5, PSA 196.71, QED 0.17
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(ccn3C)c2)C(=O)N1C
InChIKey: KMIAJHORDRIVKL-ZCWPUFOUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 3, HBA 5, HBD 1, PSA 58.86, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)NCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: VLUZPBWAZBJQLD-KKUMJFAQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 427.55, ALogP 0.47, HBA 5, HBD 5, PSA 142.42, QED 0.3
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(Br)cn2)c2ccccc12
InChIKey: UZDACVNULBHFBS-MDWZMJQESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells incubated for 30 mins by calcein AM dye based fluorescence microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.27, ALogP 3.52, HBA 6, HBD 1, PSA 97.01, QED 0.37
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CC[C@](C)(O)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XAMVMFUEEIAGIK-XLZRBJSTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP -0.16, HBA 11, HBD 5, PSA 173.57, QED 0.35
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Br)c(F)c3)ccc2[nH]1
InChIKey: BCCNAJHFEHCRGY-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 564.24, ALogP 6.35, HBA 5, HBD 2, PSA 88.26, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C[C@H]5CCCO5)c4n3)cc2OC2CCCC2)CC1
InChIKey: WMJVFVVKNIVDNQ-AREMUKBSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 615.18, ALogP 6.11, HBA 9, HBD 1, PSA 84.75, QED 0.25
Compound (SMILES): CC(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: QYMKGQPTZIRPMA-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 434.47, ALogP 3.78, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): Cn1cc(-c2c(C#N)cnc3[nH]ccc23)c(-c2ccc(F)cn2)n1
InChIKey: BTJGNDDJOXCXNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 318.31, ALogP 3.04, HBA 5, HBD 1, PSA 83.18, QED 0.62
Compound (SMILES): O=C(NC[C@H](O)CNCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: FUOOCCYGXAKPCY-JOCHJYFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.53, ALogP 3.47, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CNCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1.Cl.Cl
InChIKey: HLMDVZUSIQUTDS-ULPVBNQHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2007 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.47, ALogP 2.67, HBA 6, HBD 3, PSA 78.41, QED 0.6
Compound (SMILES): Cc1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1
InChIKey: NCSXOPNBZDQPAC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 360.39, ALogP 3.69, HBA 4, HBD 1, PSA 73.8, QED 0.6
Compound (SMILES): N[C@H]1C[C@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1B (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIG3
Assay: Inhibition of mouse recombinant LSD2 expressed in Escherichia coli using Lys4 dimethylated histone H3 peptide assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCN(CC)c1cncc(-c2ccc(C#N)c(F)c2)n1
InChIKey: DJHPSEZUYJBINC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 270.31, ALogP 3, HBA 4, HBD 0, PSA 52.81, QED 0.86
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3cccnc23)cn1
InChIKey: HRYIDIDQOAKIIB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.53, ALogP 4.2, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): COc1cccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: ASQUMXWOQSHYDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.54, ALogP 3.48, HBA 4, HBD 3, PSA 70.59, QED 0.45
Compound (SMILES): Cc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
InChIKey: DGJREYHVQYZTEV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) assessed as dissociation constant by site-directed competition binding assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 288.78, ALogP 4.13, HBA 2, HBD 2, PSA 58.88, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(-c2ccc(OCCCCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)o1)C(=O)O
InChIKey: ZDIOMQYELNVYHN-SFHVURJKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q99MT6
Assay: Agonist activity at mouse succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 567.51, ALogP 3.71, HBA 11, HBD 4, PSA 220.16, QED 0.09
Compound (SMILES): CC(C)c1ccc2c(c1)sc1nncn12
InChIKey: AIOAOVHICBFQFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 217.3, ALogP 3.07, HBA 4, HBD 0, PSA 30.19, QED 0.63