lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2C(=O)c3c(C4CC4)cn(C4COC4)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
InChIKey: KJMPMBQYOMBJLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: TR-FRET In-Vitro Binding Assay: All assays were performed in 384-well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and 16 low controls. Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Perkin Elmer/Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO HummingBird nanodispenser (Zinsser Analytic). The assay was started by stepwise addition of 4.5 μL per well of bromo domain protein (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 45 nM His-Brd2(60-472) or 45 nM His-Brd3(20-477) or 45 nM His-Brd4(44-477) all proteins produced in-house) and 4.5 μL per well of peptide solution (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 60 nM acetyl-histone H4 (AcK 5, 8, 12, 16) (Biosyntan GmbH)). Reactions were incubated at 30° C. for 35 minutes. Subsequently 4.5 μL per well detection mix (50 mM HEPES, pH 7.5, 0.005% Tween20, 0.1% BSA, 50 mM NaCl, 3 nM Eu-labeled anti-His6 antibody, 21 nM streptavidin-allophycocyanin) were added. After 35 minutes incubation at 30° C., plates were measured in a Perkin Elmer EnVision multilabel reader. Concentrations causing 50% inhibition (1050 values) were determined from percent inhibition values at different compound concentrations by non-linear regression analysis.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.96, ALogP 5, HBA 6, HBD 0, PSA 64.66, QED 0.42
Compound (SMILES): Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6cccc(F)c6[nH]5)sc4-c4ccccc43)cc2)c1
InChIKey: KOMSAQWLRABGKK-UHFFFAOYSA-N
Target: Phosphoprotein (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03421
Assay: Inhibition of Respiratory syncytial virus A2 protein P by luciferase reporter-based RSV minigenome assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 698.82, ALogP 7.87, HBA 7, HBD 2, PSA 103.45, QED 0.19
Compound (SMILES): Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: VPVLPCIBKVWFDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK F1174L mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.48, ALogP 5.12, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): COCCN(C)C(=O)c1sc(-c2cccc3ccccc23)nc1C
InChIKey: LXMNDAHJOCFXAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.45, ALogP 3.99, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): c1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: YKAVZWRGBOWKDP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: GCDSDVNITVBCDW-RUZDIDTESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 6.1, HBA 5, HBD 4, PSA 94.06, QED 0.24
Compound (SMILES): c1ccc2c(NCCNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cccc2c1
InChIKey: HVPYXDODTWPWJZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 597.77, ALogP 7.06, HBA 8, HBD 3, PSA 87.23, QED 0.13
Compound (SMILES): Cc1ccc(NCc2cc([C@]3(C)CCSC(N)=N3)c(F)cc2F)nc1
InChIKey: ZZYSRRFOAYTMKM-SFHVURJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 3.95, HBA 5, HBD 2, PSA 63.3, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: JVJJADDHVNTRGR-BMGWUDNWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 966.11, ALogP -4.6, HBA 15, HBD 12, PSA 393.74, QED 0.07
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)c1
InChIKey: QIVWZHLPLMDRRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells assessed as reduction in adenylyl cyclase activator NKH 477 induced cAMP accumulation preincubated for 10 mins followed by NKH 477 addition by HTRF assay
Measurement: EC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): c1ccc(CCCN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VHWDNJSFXWJRQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 692.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.63, ALogP 4.1, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: FVKDOSLESIJQMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.55, ALogP 5.41, HBA 5, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: TYDUDPVGSUDIDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cn[nH]c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: CUSUZSREAOLZQQ-ZZXKWVIFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.46, ALogP 2.96, HBA 5, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3ccc(Cl)cc3F)c2s1)NO
InChIKey: XJMLEZBKWNLGGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 36.98 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): C=CC(=O)Nc1c(C)cccc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: BCZSKULSFOISIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)Cn2cc(nn2)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PXAABUPNKZZNCO-RTSXVRDDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1077.29
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: GMBOVOFMFHOGMM-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.53, ALogP 4.16, HBA 4, HBD 2, PSA 82, QED 0.31
Compound (SMILES): Cc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cn1
InChIKey: SEDGPORQTISICW-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 326.4, ALogP 3.41, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: GZYPMISCHHGDPH-XYPRFZJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12D mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 2575.09
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cncc4sccc34)CC1)CCCC2O
InChIKey: LSWAIDPZAGTFNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): CC(C)/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UUXLYMXFGLKIOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 542.49, ALogP 5.56, HBA 3, HBD 1, PSA 100.48, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NIVPRDQNUQIPLN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): OCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: AQPNNVXYZUBJMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 406.49, ALogP 5.11, HBA 5, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)nnc1-c1ccncc1
InChIKey: VZALQQCVHAISSG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.47, ALogP 4.44, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1
InChIKey: CFOBSDBTRZXUQZ-AIFCEMJISA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of elF4G-induced full length recombinant human N-terminal His6-SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.55, ALogP 4.81, HBA 4, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(C#N)cc4)cc23)CC[C@]1(C)N
InChIKey: BMXQAKOQKCSXGC-XXBNENTESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.5, ALogP 3.29, HBA 6, HBD 3, PSA 122.23, QED 0.62
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: BIIFFVLUGVJJJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 378.52, ALogP 4.57, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZSFIFKGBBGRAMV-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1232.46
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cncc(N5CCOCC5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: MPYUMMWCLQVMLG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 598.07, ALogP 4.99, HBA 6, HBD 1, PSA 60.94, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: FGMKYBBHIPLFFB-YKQDTMQHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 3367.69
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cn[nH]c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: RJOTUMAUCUPABW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: KHYWDPSRCMXOEL-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.59, ALogP 5.98, HBA 4, HBD 0, PSA 30.93, QED 0.4
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)c4ccn(C)c24)C3=O)cc(C)c1Cl
InChIKey: BEMIPHFYAIZMHC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 3 hrs by TR-FRET assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: JFNKNPOSXSFDCP-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.47, ALogP 2.39, HBA 9, HBD 0, PSA 123.23, QED 0.55
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](c3ccccc3)C[C@H]2CC(=O)O)cc1
InChIKey: TYSPPKGSOHLXQF-ZCYQVOJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 385.51, ALogP 5.42, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(N)ncc3ccc(Br)cc23)cc1
InChIKey: PRXMOIVSQYWNNZ-GHVJWSGMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 2 hrs by Hotspot assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.23, ALogP 4.28, HBA 5, HBD 3, PSA 113.5, QED 0.36
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF.Cl
InChIKey: WOLGREOFOSUDDA-KALLACGZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: OASVVQQPBXNNOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.47, ALogP 2.7, HBA 7, HBD 2, PSA 125.6, QED 0.52
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: VKGYDOYSYVLFIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.44, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DQKSIWDBRCCINU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 211.24, ALogP 0.85, HBA 3, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1cncc(-c2cc3c(cnn3-c3cccc(N4CCCNCC4)n3)nn2)n1
InChIKey: MCHAJIZUZNPBCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 387.45, ALogP 1.78, HBA 9, HBD 1, PSA 97.54, QED 0.57
Compound (SMILES): CC#CCNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: RYDZVTPTWSOXBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.28, ALogP 0.69, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)c1cnc2c(SSc3cccc4cc(C(=O)NCC5CCCO5)cnc34)cccc2c1
InChIKey: FXNCJJMCBRERPX-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 574.73, ALogP 5.4, HBA 8, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CNCc3ccccc3)[nH]c(=O)c2s1.O=C(O)C(F)(F)F
InChIKey: IMXHCSONHOWBMK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.44, ALogP 2.97, HBA 5, HBD 3, PSA 86.46, QED 0.52
Compound (SMILES): CCO[C@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1
InChIKey: SSFZJQHTYBHEMR-HXUWFJFHSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 6.16, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Fc1cncc(CN2CCc3c(sc4ccc(F)cc34)C2)c1
InChIKey: HKISMKOJLMSNFC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 316.38, ALogP 4.13, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCc1n[nH]c(C)c1-2
InChIKey: WAGRWRIWWPGPDN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.06, ALogP 5.61, HBA 8, HBD 3, PSA 121.89, QED 0.28
Compound (SMILES): NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: VWISXFZVZNWODS-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 422.53, ALogP 3.04, HBA 5, HBD 3, PSA 108.02, QED 0.31
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(O)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: DPFFCWQLYRMZOU-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 320.3, ALogP -0.38, HBA 5, HBD 5, PSA 149.95, QED 0.51
Compound (SMILES): COc1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: QDSSWUXLHYDGCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-DA at human DAT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 3.69, HBA 6, HBD 0, PSA 56.07, QED 0.59
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(O)nc4[nH]nc(C)c34)cc2)c1
InChIKey: PMEMVPUWPSLRGD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 391.41, ALogP 4.73, HBA 4, HBD 4, PSA 102.93, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: WELFAQZBXUHRGH-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 514, ALogP 4.3, HBA 5, HBD 3, PSA 121.27, QED 0.34
Compound (SMILES): COc1ccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)cc1OC
InChIKey: TVHNCWLRUOTUCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged full length recombinant human LCK expressed in baculovirus expression system using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.79, ALogP 3.89, HBA 5, HBD 2, PSA 72.06, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1
InChIKey: NPEZDULFGPLXGJ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 510.1, ALogP 7.27, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): CCc1nc2ccc(N3CCN(CCO)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: LDIRKWUZOYVHGL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 2359 nM (pChEMBL 5.630000114440918)
Descriptors: MW 480.61, ALogP 4.04, HBA 8, HBD 1, PSA 60.14, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: OIQCBGFNCAFMQX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 450.62, ALogP 4.15, HBA 9, HBD 2, PSA 82.1, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(F)cc3)CC2)nc2ccsc12
InChIKey: YWZBTJTVSSRJBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 2770 nM (pChEMBL 5.558000087738037)
Descriptors: MW 501.63, ALogP 6.62, HBA 7, HBD 2, PSA 82.86, QED 0.3
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: JEDPSOYOYVELLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1 stably expressed in human Jurkat T cells co-expressing NFAT-induced luciferase/human PDL1 stably expressed in CHOK1 cells co-expressing aAPC protein-protein interaction assessed as increase in NFAT signaling measured after 6 hrs by bio-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.87, HBA 5, HBD 2, PSA 72.48, QED 0.49
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: LBSVNCGFPQLKIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.32, ALogP 2.04, HBA 8, HBD 1, PSA 121.35, QED 0.45
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccs5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GUBKGLDQJZXPTI-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins in presence of [alpha-32P]ATP
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.47, ALogP 0.5, HBA 13, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2n1
InChIKey: BAPSXXUHQQELCY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
Measurement: IC50 = 8.08 nM (pChEMBL 8.09000015258789)
Descriptors: MW 303.72, ALogP 3.62, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWTGFQZJEQFICN-PSWJWLENSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2OC(F)F)cc1
InChIKey: PATUIJZXCQRCLB-BJMVGYQFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 368.36, ALogP 2.59, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: XANHKAKFNIWYOE-JDFSLKTNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1552.76
Compound (SMILES): CCCCCNC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: ZJYOWSQATLFEBV-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.58, ALogP 5.59, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: UKHIGXYNOLBFDN-SNWZINOJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.85
Compound (SMILES): CN(C)C(=O)c1ccc(N(C)C(=O)c2ccc(O)cc2O)cc1
InChIKey: WYYBPHLRNTWUII-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 314.34, ALogP 2.08, HBA 4, HBD 2, PSA 81.08, QED 0.91
Compound (SMILES): O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: YNGXWVIJSUJZSG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 using S-tetralol as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.34, ALogP 3, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(OS(=O)(=O)CCC(F)(F)F)cc3)c2C)nc1
InChIKey: BERPQROPPQTCIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 613.45, ALogP 6.77, HBA 7, HBD 1, PSA 103.18, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: XCWWHLBECPCDSV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of recombinant human N-terminal His-tagged USP2 catalytic domain (258 to 605 residues) expressed in Escherichia coli BL21(DE3) using human N-terminal GST-tagged UBA52 as substrate pretreated for 10 mins followed by substrate addition after 60 mins by coomassie staining based assay
Measurement: IC50 = 66080 nM (pChEMBL 4.179999828338623)
Descriptors: MW 430.53, ALogP 5.37, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc[nH]2)cc1Br
InChIKey: UWXNJMVVHCDEQM-GQCTYLIASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 bound to yeast microsomal membrane using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.16, ALogP 3.68, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIKey: JJWMRRNGWSITSQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 279.3, ALogP 2.79, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: FJKSLOFTCKXLSC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2-Dependent Cell Growth: The cell-based effects of FGFR inhibitors were determined by measuring inhibition of FGFR-dependent cell line growth. The cell lines SNU-16 was used for these assays. SNU-16 cells were seeded in a 96-well plate at 5,000 cells per well in RPMI 1640 high glucose medium with 10% fetal bovine serum (FBS. Cells were incubated at 37° C. for 24 hrs. in 5% CO2. Compound dilutions were added to cells starting at a concentration of 30 uM and decreasing in tripling dilutions. The final DMSO concentration was 0.1%. The concentration range was adjusted as needed for compounds of different potencies. The cells treated with compounds were incubated for 72 hrs. at 37° C. in 5% CO2. At the end of the 72 hour incubation period, cell viability was determined using the Cell-titer Glo Luminescence assay from Promega. Percent inhibition of cell growth was calculated as a percentage of untreated cell viability. The percent inhibition was plotted as a function of log compound concentration. The IC50 was then calculated for each compound using Prism software from GraphPad.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.44, ALogP 3.15, HBA 9, HBD 1, PSA 101.82, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: QPNXLQHAJUTVIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(C(C)c3ccccc3)CC2)c2cc[nH]c2c1=O
InChIKey: OGCZSQWQJLMMAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.54, ALogP 3.81, HBA 4, HBD 1, PSA 61.34, QED 0.62
Compound (SMILES): OCCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: UVBXNSDEQMCSMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminally GST-tagged EGFR L858R/T790M/C797S triple mutant expressed in baculovirus in Sf9 insect cells preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.5, ALogP 5.74, HBA 3, HBD 3, PSA 77.59, QED 0.29
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCc1ccccc1
InChIKey: UMZGHILLPNBDOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 291.33, ALogP 1.86, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(C)C)cc1
InChIKey: AMNLOZBNQZKYPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 579.55, ALogP 6.04, HBA 7, HBD 1, PSA 93.53, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: HGYBEZUXJPBXOR-NDEPHWFRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of AP-TGFalpha release after 1 hr
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 629.64, ALogP 5.77, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): COc1ccc2cccc(CCC(=O)NS(C)(=O)=O)c2n1
InChIKey: VLVYAYQOCLLVBD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Intrinsic activity at human MT2 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 308.36, ALogP 1.25, HBA 5, HBD 1, PSA 85.36, QED 0.9
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cccc(OC)c2)cn1
InChIKey: DTDNLKAYQVRIQH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 465.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.86, ALogP 4.59, HBA 6, HBD 2, PSA 85.37, QED 0.53
Compound (SMILES): CC(=O)O[C@@H](C/C(C)=C/CCc1ccoc1)C[C@@H](C)CCCc1ccoc1
InChIKey: FTIFGDQWFHYSPU-YLLZQLGKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 372.51, ALogP 6.12, HBA 4, HBD 0, PSA 52.58, QED 0.33
Compound (SMILES): CN1CCC(Oc2ccc(OCc3cccc(NC(=O)c4cc5sccc5n4C)c3)cc2)CC1
InChIKey: NMUJNKCEYQHYGT-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): O=C(O)c1cc2ccccc2cc1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: DHPQJRYFIYLEEK-YPMHNXCESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (RS)-[3H]AMPA from eGFP-fused recombinant rat full length GluA2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 1.73, HBA 4, HBD 3, PSA 95.86, QED 0.8
Compound (SMILES): Cc1c(C#Cc2cnc(N)nc2)cccc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIKey: CVEHYKBSCFIYCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)c(Cl)c2)c1
InChIKey: ZSXFIQRCVUEZOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human mu-opioid receptor expressed in CHO cell membranes assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 4 hrs by microbeta scintillation counting method
Measurement: IC50 = 144.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 452.96, ALogP 6.32, HBA 3, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: FUZAVUNXERGYBW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.32, ALogP 4.17, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: SYPJMOYFNPZHIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 327.31, ALogP 2.26, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-n3cccn3)cc2)sc1S(N)(=O)=O
InChIKey: CQSIGYGAGJNSSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.48, ALogP 1.49, HBA 7, HBD 1, PSA 111.18, QED 0.71
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KOSAXZGWLWCFJE-MMTVBGGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.56, ALogP 5.58, HBA 5, HBD 1, PSA 86.45, QED 0.52