lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C([C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CCOCC1
InChIKey: ZIPHIEGSKVZYLM-JCTONOIOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 611.55, ALogP 5.62, HBA 4, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): CN1CCC(Oc2ncc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cc2F)CC1
InChIKey: WEFBBMYEQZMMIW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: GSK3β: Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.0003 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.48, ALogP 3.36, HBA 7, HBD 2, PSA 100.96, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)cc1
InChIKey: CIPOPUVTFAXGFK-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.57, ALogP 3.36, HBA 7, HBD 2, PSA 111.52, QED 0.34
Compound (SMILES): O=C(OCCl)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: GPYVEGJAOLDDOP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.94, ALogP 5.6, HBA 7, HBD 0, PSA 85.11, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccn2c([C@H]3CNC[C@@H](Nc4ncc(C(F)(F)F)c(-c5c[nH]c6ccccc56)n4)C3)nnc12
InChIKey: WAKCLPBZTLOHAP-CABCVRRESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.57, ALogP 3.65, HBA 9, HBD 3, PSA 129.96, QED 0.3
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)O)c21
InChIKey: NTFPGWYEOQIDHA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.48, ALogP 4.7, HBA 3, HBD 3, PSA 61.36, QED 0.7
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)NCc1ccccc1
InChIKey: JEJGFCTVCJRNPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 357.42, ALogP 3.56, HBA 4, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: APLNNLDKODVPLX-VPGWKEKMSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins in presence of 10% FBS by PathHunter assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 4545.33
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3cc(F)ccc3O)n2)S1
InChIKey: KZNPKIADIQDDHR-NSIKDUERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 407.49, ALogP 3.23, HBA 7, HBD 3, PSA 94.81, QED 0.66
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
InChIKey: RUAPZOBQPDJGAM-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.53, ALogP 4.18, HBA 6, HBD 3, PSA 109, QED 0.4
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCCC3)cc12
InChIKey: HXCYYNZUWOYKGO-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 expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 259.3, ALogP 2.27, HBA 4, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: SMWQBDAUQRMWPV-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 666.67, ALogP 5.23, HBA 6, HBD 1, PSA 111.12, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)c1
InChIKey: LHTLRFBWZSNCGA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.55, ALogP 5.89, HBA 6, HBD 3, PSA 100.52, QED 0.24
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: OFLSXGZWQZPISH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 594.47, ALogP 7.5, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): CC(C)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIKey: PQOMGRCQIMUJID-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 220.23, ALogP 2.29, HBA 4, HBD 2, PSA 83.85, QED 0.61
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3I)cc12.[Br-]
InChIKey: AHQNPMAZTATJJL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 362.19, ALogP 3.73, HBA 1, HBD 0, PSA 13.11, QED 0.5
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: FIUXUYJLYNSIDG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.43, ALogP 5.23, HBA 4, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): CCCc1nn(-c2nc(N)c3c(n2)NC(=O)C3(C)C)c2ccc(Cl)cc12
InChIKey: GTRSTKJEXNOCJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.84, ALogP 3.23, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1ccc(C)cc1
InChIKey: VGXBZPOHKHDSPD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 364.53, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)CCCCCN1CCN(c2ccccc2OC)CC1.Cl
InChIKey: PKIXEGNSOZGPCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.57, ALogP 3.7, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): Cc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: JBMFUTZFKCPWOQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.51, ALogP 2.44, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CCc1ccc(NC(=O)COc2c(Cl)cc(Cl)cc2S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: YRYSRRSTKKDAEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by DTNB reagent based Ellman's method
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 566.46, ALogP 4.31, HBA 6, HBD 1, PSA 109.16, QED 0.44
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: APLOEWWSXDDERF-IWXSPDJMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1324.51
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cccc(-c2ccco2)n1
InChIKey: AWNMESNEBXVLMN-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 326.75, ALogP 2.77, HBA 7, HBD 1, PSA 95.65, QED 0.58
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1cncc(-c2cccc(F)c2)c1)c1cncc(F)c1
InChIKey: BQPPKRPFKLQBHB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.38, ALogP 3.65, HBA 5, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(CNCc6ccccc6)cc45)cc23)C1
InChIKey: BZQNGAOLGDUCQF-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 480.59, ALogP 5.13, HBA 5, HBD 3, PSA 82.86, QED 0.31
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3cccc(F)c3)cn2)cn1
InChIKey: PSLAAUOSIGCHPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 403.47, ALogP 3.7, HBA 7, HBD 3, PSA 98.55, QED 0.58
Compound (SMILES): CCCCc1cnnn1CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
InChIKey: XTGUNEHHBFYKGK-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MIA PaCa-2 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 329.19, ALogP -0.38, HBA 6, HBD 5, PSA 166, QED 0.42
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIKey: FVJKEIQNWAVKJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.49, ALogP 4.59, HBA 5, HBD 0, PSA 67.81, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Oc3ccc4ccccc4c3Br)c(Cl)c2)cc1OC
InChIKey: OOTYSNKXHDCDJJ-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.79, ALogP 7.32, HBA 4, HBD 1, PSA 56.79, QED 0.29
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc(Cl)c(F)c3)CC2)cc1
InChIKey: KETBMKOEQWXFJG-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 470.97, ALogP 4.72, HBA 5, HBD 1, PSA 45.17, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: OUMJOCDMJXXFDF-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.69, ALogP 3.56, HBA 8, HBD 3, PSA 146.38, QED 0.21
Compound (SMILES): Cc1cc(CC(=O)O)ccc1CNC(=O)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: XZYLMSFNOAHCDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 527.33, ALogP 6.82, HBA 3, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2cc(C(C)(C)C)ccc2O)CC1.Cl
InChIKey: IFCFQOSILVHWOJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B expressed in Sf9 cells measured after 10 mins by luminescence based assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 425.57, ALogP 4.24, HBA 5, HBD 2, PSA 65.04, QED 0.65
Compound (SMILES): CC(C)c1cc(C(=O)N(Cc2ccccc2)c2ccc(Cn3c(=O)c(F)cn(C4CCCO4)c3=O)cc2)c(O)cc1O
InChIKey: URCUOGVWTGPIBF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human full-length C-terminal Hsi-tagged HSP90alpha (1 to 732 residues) expressed in Escherichia coli measured after 2 to 3 hrs by FITC-labeled geldanamycin probe based fluorescence polarization assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 573.62, ALogP 4.89, HBA 8, HBD 2, PSA 114, QED 0.31
Compound (SMILES): Cc1ccc(-n2nc(-c3ccccc3)nc2C(=O)NCC(C)(C)N2CCOCC2)cc1
InChIKey: BEBRMZWRJSGRCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.08, HBA 6, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)NC1CCC1
InChIKey: LZDUQCWEGKHTPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 321.38, ALogP 2.91, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCN(C(=O)c2ccccc2)C2COC2)CC1
InChIKey: RQUQHVGVVJGONQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 409.53, ALogP 2.75, HBA 5, HBD 0, PSA 45.25, QED 0.67
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCC1(c2ccccc2)CC1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
InChIKey: ZYJZJJRRSCESJJ-XWHIBYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 719.93, ALogP 1.58, HBA 8, HBD 7, PSA 208.98, QED 0.1
Compound (SMILES): CN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)n2)CC1
InChIKey: XSIMOSPDULMWPL-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 555.64, ALogP 4.63, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): NC(=O)Cc1ccccc1CNC(=O)[C@@H]1CSSCC[C@H](N)CN[C@@H](Cc2ccc(O)cc2)CC(=O)N1
InChIKey: PNPDDZCWSSGLNJ-FUDKSRODSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 545.73, ALogP 1.22, HBA 8, HBD 6, PSA 159.57, QED 0.28
Compound (SMILES): Cc1cc(OC2CCCCC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12
InChIKey: ATSCNDXRCLJETJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 381.52, ALogP 5.16, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: JXKHBWPSMRRQQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: PMZWFZCMJHXONE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.54, ALogP 3.68, HBA 8, HBD 0, PSA 75.69, QED 0.5
Compound (SMILES): O=C(NCc1ccc(C(F)(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: ULBXVJCCLHPRTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 549.28, ALogP 7.06, HBA 3, HBD 3, PSA 87.66, QED 0.28
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(Cl)cc5)/C(=N\NC(N)=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: UANFMDHKYQKUKI-LYGYVDOWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 638.34, ALogP 8.75, HBA 4, HBD 3, PSA 96.94, QED 0.29
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2cc(F)cc(F)c2n1
InChIKey: UBTPOMHEYRBEHT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 2, PSA 54.25, QED 0.4
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(OC)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: HSUALWSGFMASGU-RGINJTCGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 665.77, ALogP 7.12, HBA 11, HBD 2, PSA 111.59, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: KXGUVBKMCAWWNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.48, ALogP 0.91, HBA 5, HBD 2, PSA 95.74, QED 0.74
Compound (SMILES): CN1C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIKey: YGLYJJBFBZTIOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.24, ALogP 3.02, HBA 2, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](O)[C@H](C)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: FGVGNBBKQBWTHH-FZKQIMNGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.9, ALogP 3.94, HBA 6, HBD 2, PSA 87.83, QED 0.64
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2cc(O)ccc2O1
InChIKey: NVYOAOOUKHQGRM-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 235.28, ALogP 1.63, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): C#CCN(C)C(=O)[C@H](C)NCc1ccc(OCc2cccc(F)c2)cc1
InChIKey: RPWRBQYRAQTDMF-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NC[C@H](O)[C@H]1CCCB(O)O
InChIKey: KDJZMDPTUCXSJF-VQVTYTSYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 by TOGA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 217.03
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: ZRGAZGLGTUNMDL-DUXPYHPUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(C)cccc12
InChIKey: KLDQRWLIWJOZMA-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 335.46, ALogP 3.66, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C=CC(=O)Nc1c(C)cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIKey: DRGGVGJKEXYMTJ-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.46, ALogP 3.53, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CN)CC(C)C
InChIKey: KDSRCLQHTMLCEV-CQJMVLFOSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His10-tagged mouse GOAT expressed in baculovirus infected sf9 insect cell membrane using proghrelin-His8 and [3H]octanoyl CoA as substrate by scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 619.81, ALogP -0.4, HBA 8, HBD 8, PSA 217.77, QED 0.08
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)ccc1=O
InChIKey: DIYWMIDPQYQEER-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.68, ALogP 4.42, HBA 9, HBD 1, PSA 98.3, QED 0.39
Compound (SMILES): O=c1ccoc2ccc(OCCCCCN3CCCC3)cc12
InChIKey: SHCYGIJBHRLDQT-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 expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnc(-n2cccn2)nc1O
InChIKey: RANRUUSCEOBJHP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 329.75, ALogP 1.95, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CDJUBKKBRGQJBC-MWOGZMQZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1241.47
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cnc(Cl)cc12
InChIKey: UTRWOQWGKFKJDY-VIFPVBQESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 396.8, ALogP 3.86, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1)C1CC1
InChIKey: AFBATZRGYWDQFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.37, ALogP 4.16, HBA 5, HBD 3, PSA 78.94, QED 0.7
Compound (SMILES): COC(=O)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1
InChIKey: JHECKRVNOFUEMM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.37, ALogP 2, HBA 8, HBD 1, PSA 86.98, QED 0.67
Compound (SMILES): C[N+]1(Cc2cccc(/N=N/c3ccccc3)c2)CCCCC1.[I-]
InChIKey: QUXJZLIHJAORCH-ANVLNOONSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha7 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.42, ALogP 5.23, HBA 2, HBD 0, PSA 24.72, QED 0.54
Compound (SMILES): CN1CCN(CCOc2ccc3occc(=O)c3c2)CC1
InChIKey: LEAXABITJLXQCT-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 expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 288.35, ALogP 1.42, HBA 5, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CCN1C
InChIKey: PBIHUJJOAREIRG-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 337.85, ALogP 5.17, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCN(C)C)cc1
InChIKey: BAJQKWFKNVOFNJ-FWDVVIQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 453.63, ALogP 4.14, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(Br)c5)c4)ncnc3c2)cn1
InChIKey: BMLBKWQHBPTUCE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 90.62 nM (pChEMBL 7.039999961853027)
Descriptors: MW 514.39, ALogP 6.18, HBA 6, HBD 3, PSA 96.76, QED 0.26
Compound (SMILES): Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)c3ccccc3C2=O)cc1F
InChIKey: GATQHRGXHDETND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1ccc(N2CCN(C)CC2)cc1
InChIKey: AKYAXKVIYVHHNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.49, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.5
Compound (SMILES): CCc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: SWMIVNNGDPOPMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 304.73, ALogP 4.06, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: JPMQYWIGSPRPOU-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 421.48, ALogP 2.58, HBA 6, HBD 2, PSA 69.2, QED 0.45
Compound (SMILES): Cc1noc2c(Br)cc(-c3nc4ccc(N5CCOCC5)cc4n3CC3CC3)cc12
InChIKey: CUNIBJPQZDALMW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.37, ALogP 5.16, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(-c5nnn[nH]5)cc4)cc23)c1F
InChIKey: VTMRDEYQLNFVLV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 524.51, ALogP 3.47, HBA 8, HBD 3, PSA 159.27, QED 0.26
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(Cl)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIKey: DBDSIQZQWWQNHF-WGSLGHPRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 670.19, ALogP 7.77, HBA 10, HBD 2, PSA 102.36, QED 0.13
Compound (SMILES): Cc1nc(CCC(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: CQSOTYMFUWTIIR-HUSBZTEESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 960.15, ALogP 5.64, HBA 14, HBD 5, PSA 217.96, QED 0.07
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C1=O
InChIKey: OQNRYJCFPMHYII-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 998.79, ALogP 4.03, HBA 14, HBD 4, PSA 195.33, QED 0.04
Compound (SMILES): CNC(=O)CCS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1
InChIKey: KVLQRUOLMVHSTQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in baculovirus infected insect cells using Z-VVR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.41, ALogP -1.29, HBA 8, HBD 1, PSA 112.8, QED 0.71
Compound (SMILES): CCC(C)(C)[C@H]1CC[C@H](Oc2cc(C)c3ccccc3c2CN2CCC(C(=O)O)CC2)CC1
InChIKey: QIFBPOKIJCRSGU-YHBQERECSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 451.65, ALogP 6.82, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1
InChIKey: BALSFAPEWBGFBK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 465.54, ALogP 5.64, HBA 6, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccccc1
InChIKey: VMBMZXSGMDQSHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 357.44, ALogP 5.12, HBA 4, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): COc1ncc(-c2cc3c(N4CCC(OC)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YHIRDNSGXDAPGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 547.61, ALogP 4.46, HBA 9, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LTVAGLBMDPWQGE-MPNCUWFXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO cell membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 756.95, ALogP 1.55, HBA 8, HBD 8, PSA 245.14, QED 0.08
Compound (SMILES): Cc1ccc(/N=N/c2ccc(O)c3ncccc23)cc1S(N)(=O)=O
InChIKey: HZHXXZUPMORJKH-FMQUCBEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.38, ALogP 3.31, HBA 6, HBD 2, PSA 118, QED 0.71
Compound (SMILES): CCCCNNC(=O)CCc1ccccc1
InChIKey: CHTHWQSRSWKEAT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 220.32, ALogP 2.04, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): COc1ccc(N(C(=O)C/C(=N/O)[N+](=O)[O-])C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: IJVDYJLGTXOXMW-MEFGMAGPSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 530.99, ALogP 4.3, HBA 8, HBD 2, PSA 134.37, QED 0.13