lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1F)C(=O)c1ccccc1Cl
InChIKey: QEULZAPKCPGNFD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.88, ALogP 3.16, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2ccc3cc(-c4nc5ccccc5s4)c(=N)oc3c2)cc1
InChIKey: DJDWAILCLZWRIP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) fibrils
Measurement: Kd = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 397.5, ALogP 5.92, HBA 5, HBD 1, PSA 53.12, QED 0.41
Compound (SMILES): CC(C)n1ncc2cc(C(=O)NCc3ccco3)cnc21
InChIKey: NLBYZNBKQWHDNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 284.32, ALogP 2.54, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl
InChIKey: NRESBMASWDVINZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ceritinib-resistant ALK L1196M mutant (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 534.02, ALogP 4.36, HBA 7, HBD 5, PSA 135.27, QED 0.25
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccc(OC(C)C)c(Cl)c4)C3)cc2)C1
InChIKey: IJLPDJGFJVDYIC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.94, ALogP 4.6, HBA 6, HBD 0, PSA 60.36, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OC(C)(C)C(=O)O)c(F)c3)c2)cc1
InChIKey: GYQMBJUDQHKOFS-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma measured by dual luciferase reporter gene assay
Measurement: EC50 = 20580 nM (pChEMBL 4.690000057220459)
Descriptors: MW 466.51, ALogP 5.83, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCCCC1
InChIKey: WBCKALDCBMUXOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.42, ALogP 3.81, HBA 5, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCc2ccc(C)cc2)NC(=O)[C@H](CCc2ccccc2)NC1=O
InChIKey: DPUNWDMMVCXQFI-IMKBVMFZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.76, ALogP 4.31, HBA 5, HBD 4, PSA 125.63, QED 0.24
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Cc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ARJAJEUXWXSIOM-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 440.55, ALogP 4.24, HBA 6, HBD 1, PSA 89.93, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIKey: WDJRRCPOLBBDDS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.64, ALogP 4.79, HBA 6, HBD 2, PSA 107.53, QED 0.46
Compound (SMILES): O=C1OC(Cc2ccc(F)cc2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: FSYNERMVWCRCGM-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.36, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CC(C)OC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: YZZFMPHREKDPSY-LAUBAEHRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by immunoassay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 434.5, ALogP 2.75, HBA 7, HBD 1, PSA 103.18, QED 0.41
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: CEIZJAXIHJZKRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.5, ALogP 2.17, HBA 5, HBD 2, PSA 81.33, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: UTDQICSADFPUBS-CIEYIMOZSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.84, ALogP 3.89, HBA 4, HBD 1, PSA 63.58, QED 0.89
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCCCC2)cc1
InChIKey: LMNKJAVCUDBBQL-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.47, ALogP 1.85, HBA 8, HBD 2, PSA 127.15, QED 0.69
Compound (SMILES): Cc1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3
InChIKey: HRVJOYKYWBNCNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of C-terminal 6His-tagged human recombinant BuChE (29 to 602 residues) using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.42, ALogP 4.41, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C2CC2)n1
InChIKey: KYTNVRKIVDPRDJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 373.54, ALogP 6.01, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)Nc3ccccc3N)cc1)c1nnc(C)n1-2
InChIKey: GGZYNJKDGRBRKG-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 610.14, ALogP 6.66, HBA 8, HBD 3, PSA 127.29, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: UTQJRWNAFMCXIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 599.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 544.72, ALogP 5.88, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): COc1ccc2ccc(-c3cccc(OCc4ccc(OCC(=O)O)c(F)c4)c3)cc2c1
InChIKey: NKMNGIDEPKJFPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 432.45, ALogP 5.7, HBA 4, HBD 1, PSA 64.99, QED 0.39
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CC(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: NXPKXZJAUAFUFI-OIRWKNFCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected Hi-5 insect cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate incubated for 3 to 24 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 693.71, ALogP 4.36, HBA 11, HBD 3, PSA 173.74, QED 0.09
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cn2)c(=O)[nH]1
InChIKey: GTWNQGXKDRADED-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 389.42, ALogP 2.85, HBA 8, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): Nc1nc(C(=O)NCCc2ccncc2)cn2c1nc1ccccc12
InChIKey: KANSMJOWONNNKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 332.37, ALogP 1.83, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: ZZMLTHPXYFURIW-XLAORIBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 1.09, HBA 5, HBD 4, PSA 136.71, QED 0.4
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: CIQLUWGXRPQJFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 450.5, ALogP 3.44, HBA 8, HBD 2, PSA 120.26, QED 0.61
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCCC5)CC4)cc23)ccc1=O
InChIKey: GLYHKPNATCXTDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using 5FAM-RRRFRPASPLRGPPK-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.61, ALogP 4.16, HBA 5, HBD 1, PSA 74.23, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccc(F)c(F)c4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: FSURZKWYYKTGLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) using GGEAIYAAPFKK as substrate in the presence of ATP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.56, ALogP 4.75, HBA 8, HBD 2, PSA 74.14, QED 0.39
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc(C(F)(F)F)n3)[C@H](C)C2)cn1
InChIKey: CQKKTUGMIMJTHL-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 550.49, ALogP 3.37, HBA 10, HBD 0, PSA 102.16, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
InChIKey: LBJXVRNULAGYQQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Mixed-type inhibition of xanthine oxidase (unknown origin) assessed as inhibitory constant of enzyme-substrate complex using xanthine as substrate at varying concentrations preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 295.3, ALogP 1.97, HBA 5, HBD 2, PSA 107.45, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: QUFCRYDWDBOHAG-WTRYCTIGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1259.3
Compound (SMILES): C1=CC2N=CC(CN3CCN(c4cccc5cn[nH]c45)CC3)=NC2C=C1
InChIKey: FSCCUTDBKDKZDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 346.44, ALogP 2.07, HBA 5, HBD 1, PSA 59.88, QED 0.93
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@H]1CN(C3CCOCC3)C[C@@H]12
InChIKey: BDGYETAZOZBDHE-RDJZCZTQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 2.02, HBA 6, HBD 0, PSA 52.41, QED 0.83
Compound (SMILES): CN1CCN(Cc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: TVSIVXGRLCYWOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Western blot densitometry analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.35, ALogP 3.48, HBA 6, HBD 2, PSA 94.22, QED 0.41
Compound (SMILES): Clc1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: VKOTYLIRWRFADJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CNc1nc(NCc2cccc(NC(=O)CCl)c2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1
InChIKey: KBYGFCKQWFCORZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 8.97 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.94, ALogP 3.47, HBA 8, HBD 5, PSA 132.54, QED 0.33
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: FLCJPIAJDUZOIY-HRCVVWNVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 986.23, ALogP 8.15, HBA 15, HBD 3, PSA 206.11, QED 0.05
Compound (SMILES): O=[N+]([O-])c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: OXOFADKRDXDBGM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 455.52, ALogP 4.4, HBA 6, HBD 2, PSA 118.32, QED 0.24
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: QLNOSQWPXXWXIP-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 490.48, ALogP 6.39, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): Nc1nc(N2CCC(O)CC2)cnc1-c1cccc(Cl)c1Cl
InChIKey: VCIBLTRYNBYYKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.23, ALogP 2.99, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-FLQQXUEZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to STING (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IBFWMVFHUVUDHB-WUTSAULDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1254.58
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CNC3)ccc21
InChIKey: QRGQPFQPMURFTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 383.52, ALogP 2.1, HBA 4, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(C3COC3)C1)c(=O)n2C
InChIKey: QOEXHRDRWNBICP-INIZCTEOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 431.5, ALogP 2.38, HBA 9, HBD 1, PSA 90.1, QED 0.53
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)CCc1ccccc1)CCC2
InChIKey: IXCIAEVFRWNKFU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 625.79, ALogP 6.33, HBA 5, HBD 1, PSA 96.02, QED 0.22
Compound (SMILES): O=C(Cn1cnc2cccnc21)N1CCN(c2cccnc2-c2nc3ccccc3[nH]2)CC1
InChIKey: SNKCPHWBRAKKNP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.5, ALogP 2.72, HBA 7, HBD 1, PSA 95.83, QED 0.46
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc(N)nc4)cc3c2n1-c1ccc(F)cc1
InChIKey: WRZJWDKMFQMSHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 370.39, ALogP 4.06, HBA 6, HBD 1, PSA 82.51, QED 0.51
Compound (SMILES): CC(C)(c1ccccc1)c1cccc(NS(C)(=O)=O)c1
InChIKey: CWPFSIZJHUVRGK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 289.4, ALogP 3.38, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CC(=O)Nc1nccc(-c2sc(CCCN)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: VTXWTYCPNBXZFU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of Gal4-tagged human PXR transfected in human HeLa cells preincubated for 16 hrs followed by luciferin addition and measured after 10 mins by luminescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 562.6, ALogP 4.33, HBA 8, HBD 3, PSA 139.96, QED 0.28
Compound (SMILES): Nc1nc(NCCOc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XEZKYOPQXMSHAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.35, ALogP 4.39, HBA 7, HBD 4, PSA 113.77, QED 0.28
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PDQXVLDMHVDKTN-XMUXIZPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO-K1 cell membrane incubated for 60 mins by Microscint-counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 752.87, ALogP 0.73, HBA 8, HBD 9, PSA 250.63, QED 0.12
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: VIUWHAZNTLZWRS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.43, ALogP 4.1, HBA 3, HBD 2, PSA 46.06, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: KOARLMNUBAZUHD-NSHDSACASA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat aorta assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 78070 nM (pChEMBL 4.110000133514404)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.66
Compound (SMILES): CC12CC3CC(NC(=O)NC4CCN(C(=O)C5CC5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: GHWAEYJHJCBCRR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.59, ALogP 4.29, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: BBMUYWDZIIQJMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 451.57, ALogP 3.58, HBA 6, HBD 1, PSA 95.05, QED 0.34
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: NZRBQNXUTCVFCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.81, ALogP 6.29, HBA 4, HBD 2, PSA 88.35, QED 0.35
Compound (SMILES): CC(C)[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KFNMXUHNHJZIRK-KMPIVKRFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.72, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): C[C@H](O)[C@@H]1COC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: XFKOXIGTBKSZKN-CABZTGNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(NC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)cc2)cc(C)c1C
InChIKey: ZTAXUVNUGCXGDB-LICLKQGHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human MCF7 cells using TMB as substrate incubated for 2 hrs by ELISA analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 528.61, ALogP 6.56, HBA 4, HBD 1, PSA 83.55, QED 0.17
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(SC)c2)n1
InChIKey: LWBNMHXGWKPIKB-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.45, ALogP 2.8, HBA 6, HBD 2, PSA 92.67, QED 0.67
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24)C3)CC1
InChIKey: VSEJRWVMRCLIOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.99, ALogP 4.26, HBA 2, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCN(Cc1cc2c(=O)n(CCC#N)ccc2s1)c1ccc(F)cc1
InChIKey: IPSTVGXQHSJGDS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.44, ALogP 4.14, HBA 5, HBD 0, PSA 49.03, QED 0.67
Compound (SMILES): CN1CCN(C(=O)COc2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1
InChIKey: WYFVLMHLYJWYJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 446.43, ALogP 3.59, HBA 6, HBD 0, PSA 67.79, QED 0.6
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: LCXRXVJQHMVRDX-APPDUMDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 assessed as downregulation of PERK level in human KYSE520 cells incubated for 2 hrs by Alpha screen assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.34, ALogP 4.2, HBA 6, HBD 1, PSA 73.38, QED 0.68
Compound (SMILES): COc1ccc(-n2c(-c3cccnc3)nc3ccccc3c2=O)cc1
InChIKey: YZWLCEKFESZIAK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human G6PD
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.36, ALogP 3.46, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(C5CCC5)c4)n3)c2)C1
InChIKey: MFHHFNYSUNIIMQ-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 514.55, ALogP 4.93, HBA 7, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)C1
InChIKey: WIJCYIUIRRKOSY-ZIAGYGMSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.37, ALogP 4.99, HBA 5, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cccc(Cl)c4)cc23)cc(OC)c1
InChIKey: PPHKMHMVYFIODG-VOTSOKGWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 458.9, ALogP 7.05, HBA 5, HBD 0, PSA 61.81, QED 0.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: ZBODECNZYYNPIT-RBZQAINGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): NC1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1
InChIKey: FNXYFOFBZPBUFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.48, ALogP 3.18, HBA 3, HBD 3, PSA 74.15, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TXRYRWFBJHQBFA-WHRBDNGYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: FIIRVJGIVROMCZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ccc(F)c4c65)OC3)nc2N1
InChIKey: IQAFIJPUNMKZDL-OKIHYQJDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.47, ALogP 1.89, HBA 8, HBD 2, PSA 103.71, QED 0.59
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: YDGGMWXQJWEPOJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.35, ALogP 3.1, HBA 5, HBD 2, PSA 92.67, QED 0.71
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)C3)c2cc1OC
InChIKey: MAFLNVHJDUAFEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 502.45, ALogP 4.6, HBA 7, HBD 0, PSA 53.96, QED 0.49
Compound (SMILES): CC(C)(C)CNCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: LXBSZQFHHPQENT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.94, ALogP 4.22, HBA 4, HBD 3, PSA 65.61, QED 0.57
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: MHZIAJWURHRTFV-YYQNIRDASA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO cells measured by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1444.79
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1
InChIKey: CHJLMVBYELJCLC-UYPAYLBCSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.48, ALogP 4.6, HBA 5, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): Cc1ccc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)cc1C
InChIKey: PMLBWSRGSGCWEV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 335.44, ALogP 3.8, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)cnc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: DUWMMEBOVLTYRR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 585.66, ALogP 3.71, HBA 11, HBD 1, PSA 97.34, QED 0.38
Compound (SMILES): C[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: YUZAZVPNGPARBQ-AVWBDOJWSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 315.18
Compound (SMILES): Clc1cccc(Cn2ccc3c(NCC4CCCO4)nc4ccccc4c32)c1
InChIKey: SBQISXWGDOECAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.9, ALogP 5.48, HBA 4, HBD 1, PSA 39.08, QED 0.49
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(F)c(OCC(F)(F)F)c2)cc1OC
InChIKey: LHEZYLNMOXZJHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.98, ALogP 5.76, HBA 8, HBD 2, PSA 135.89, QED 0.22
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: RTBRKGVJBGKMFF-YMEFNWBESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.61, ALogP 6.66, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): COCCNC(=O)[C@H]1C[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: XPVZNOMOFDYFHZ-SHTZXODSSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 496.37, ALogP 3.08, HBA 8, HBD 2, PSA 106.85, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: PGESCNDGFVOKMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 274.31, ALogP 1.27, HBA 4, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): Cn1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)c1
InChIKey: KIUMBIWMXBUHDW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 324.43, ALogP 3, HBA 4, HBD 1, PSA 64.15, QED 0.92
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: HCCMKPYOWKZBAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.27, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2ccccc24)C3)CC1
InChIKey: KQKQYYXJYKFIRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 459.66, ALogP 4.09, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CO2
InChIKey: QCIKADXJBBMAHM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 114.02 nM (pChEMBL 6.940000057220459)
Descriptors: MW 525.34, ALogP 6.88, HBA 7, HBD 1, PSA 103.91, QED 0.29
Compound (SMILES): CC1(C)Oc2ccc(/C(Cn3ccnc3)=N/OC(=O)c3ccc4ccccc4c3)cc2O1
InChIKey: HAHPBHJWRHEGQZ-SZXQPVLSSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX2 by microplate reader assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.46, ALogP 4.8, HBA 7, HBD 0, PSA 74.94, QED 0.26
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC2CCCCC2)c2ccccc21)NO
InChIKey: GHMJKHMMSGAJDV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 385.51, ALogP 4.16, HBA 4, HBD 3, PSA 83.36, QED 0.34
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCCc4cccnc4)c3)cc2)cc(C)c1Cl
InChIKey: HYLLTCUSKJQRPN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1
InChIKey: VNFNYBBLPFNLBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.46, ALogP 3.43, HBA 6, HBD 2, PSA 109.96, QED 0.43
Compound (SMILES): O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCO3)CO1
InChIKey: HVUKPSOYOOJPTJ-CATHIWNASA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.46, ALogP 1.72, HBA 9, HBD 1, PSA 96.73, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1cc2ccccc2o1)B(O)O
InChIKey: BXHOGNGAVFOEGS-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.16
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)NC1CC(=O)N(C)C1)C2
InChIKey: OHPFIURCPBDDFH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.52, ALogP 1.99, HBA 7, HBD 1, PSA 105.48, QED 0.6
Compound (SMILES): CO[C@H]1CN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C[C@H]1N
InChIKey: OLWDHUBPSHBMFQ-CTNGQTDRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.47, ALogP 3.46, HBA 6, HBD 2, PSA 103.85, QED 0.52
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(Br)cc(NC(=O)c2ccc(F)cc2)c1
InChIKey: YQBUNHYRWANHPP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 512.42, ALogP 5.61, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]
InChIKey: BQRNOJVEJDDFMM-OKQIABBQSA-L
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Inhibition hFc tagged CD22 incubated for 4 hrs by ELISA
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1341.52
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: GLDVFVXCMSQZMZ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.52, ALogP 3.33, HBA 8, HBD 1, PSA 75.64, QED 0.61