lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(-c3cccnc3)nc21
InChIKey: IXAUUWHGCOSTKM-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.5, ALogP 3.72, HBA 9, HBD 1, PSA 99.23, QED 0.44
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3ccc(O)cc3)ccc(O)c2N1
InChIKey: HDVGEFZIFPUTBZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 5, PSA 111.05, QED 0.38
Compound (SMILES): Cc1cccc([C@@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C3(C)C)c1
InChIKey: YDJMIBQFVRBBEQ-WUEZWNDSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.56, ALogP 1.79, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCCN2CCO
InChIKey: XVKASVIZENSIFZ-XDZXDJIYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 426.65, ALogP 4.45, HBA 4, HBD 1, PSA 35.94, QED 0.65
Compound (SMILES): COc1cc([C@@](O)(CCN(C)C)[C@H](c2cc3cc(Br)ccc3nc2OC)c2cc(O)nc(OC)c2OC)cc(OC)n1
InChIKey: URQORMGTZGICFH-YZNIXAGQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 643.54, ALogP 4.51, HBA 11, HBD 2, PSA 128.52, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](CC1CCN(C(=O)Cc2ccc3[nH]c(=O)cc(C)c3c2)CC1)NC(=O)c1ccc(-c2ccccc2)cn1
InChIKey: KTPZIQXMURKYQT-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by Alphascreen assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 565.67, ALogP 3.61, HBA 5, HBD 3, PSA 124.26, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCCC(=O)O)C2)c(OC(F)F)n1
InChIKey: MKQJLECRRRPXQB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 461.51, ALogP 4.17, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): CCc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: BALSEHZTSULPHM-CAUQANCSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.57, ALogP 2.04, HBA 4, HBD 3, PSA 111.37, QED 0.54
Compound (SMILES): Cc1cccc(C)c1N1CC[C@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)C1
InChIKey: ITVYKTLJTOCIMT-NRFANRHFSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 465.52, ALogP 5.94, HBA 4, HBD 0, PSA 30.17, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)n2ncc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: KDAWZEPXSHSESP-TYPHKJRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 500.08, ALogP 7.09, HBA 4, HBD 2, PSA 84.22, QED 0.37
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(-c3cccnc3)nc21
InChIKey: REHJJRNUKGYLLU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.45, ALogP 3.1, HBA 9, HBD 1, PSA 99.23, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3ncnc3n2)CC1
InChIKey: BKZBQGCRWKDYJF-MRXNPFEDSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.5, ALogP 3.12, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCCN(C)CCN(C)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KODQVVYXEZROAE-SJDLJJKHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1043.27
Compound (SMILES): CCOC(=O)C(=O)N1CCCOC(c2ccccc2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)C1
InChIKey: VJWSEYDMDBNUEU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 531.05, ALogP 4.63, HBA 6, HBD 0, PSA 85.38, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(N)nc4c3)cc12)c1cccc(F)c1
InChIKey: XKILKXNEZNAICB-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.47, ALogP 4.1, HBA 6, HBD 2, PSA 90.24, QED 0.45
Compound (SMILES): Cc1cc(-c2ccoc2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: OURSMIOGDQCIHV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.45, ALogP 3.19, HBA 9, HBD 1, PSA 100, QED 0.56
Compound (SMILES): Nc1nc(C(=O)O)c(CCc2ccc(Br)cc2)s1
InChIKey: GGRAMFDNGRNTRJ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 65460 nM (pChEMBL 4.179999828338623)
Descriptors: MW 327.2, ALogP 2.97, HBA 4, HBD 2, PSA 76.21, QED 0.91
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(F)c(F)c4)CC3)cc2s1
InChIKey: ZYFDRCMYNSMVAM-QHHAFSJGSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.46, ALogP 3.15, HBA 5, HBD 1, PSA 79.53, QED 0.65
Compound (SMILES): O=c1nc(NCc2ccc(C(F)(F)F)cc2)[nH]c2c1CN(Cc1ccc(Cl)c(Cl)c1)CC2
InChIKey: BAZAKCOXENSWSI-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.32, ALogP 5.27, HBA 4, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCO)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: SXLWIEYMVRJLDL-HPRRYCLHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1430.16
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccnc1)NC2(C)C
InChIKey: XWQCDIALVQHIKB-KFWWJZLASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: GAYZGPGTYYBZNE-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 527.62, ALogP 4.73, HBA 5, HBD 1, PSA 51.71, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: ZEBHEXBHNOVWGH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 566.07, ALogP 7.48, HBA 6, HBD 5, PSA 128.34, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(=O)O
InChIKey: KESREJTUEHXOEQ-FXZZWCIXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 ET domain (601 to 683 residues) (unknown origin) by SPR analysis
Measurement: Kd = 3406 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1141.41
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)c1
InChIKey: IABCGASBRPJVTL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.47, ALogP 5.26, HBA 4, HBD 4, PSA 98.49, QED 0.32
Compound (SMILES): CN(C(=O)Cc1cccs1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GWPDHGQEUYUEHB-XYPUQJIVSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Antagonist potency at human NMUR1 stably expressed in CHO cells by Fluo-4 AM dye based calcium mobilization assay
Measurement: Kd = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 916.1, ALogP 0.68, HBA 9, HBD 11, PSA 310.6, QED 0.03
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)C(CO)CO)cn2)c1C
InChIKey: IQLBPVSONFOELS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 626.76, ALogP 3.52, HBA 9, HBD 6, PSA 159.94, QED 0.11
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(CCN)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: IXSHUAWZJLAPHA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal 6His-tagged human NAMPT expressed in Escherichia coli BL21 (DE3) measured for 1 hr by fluorescence based analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 613.17, ALogP 2.63, HBA 9, HBD 2, PSA 112.62, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl)C(C)C
InChIKey: YGBPNTMPNPGUMG-LIRRHRJNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to N-terminal His-tagged Caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 509.77, ALogP 2.42, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: IQMJRVASBDOVFL-VUIBPRDZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 618.71, ALogP 1.13, HBA 8, HBD 5, PSA 197.07, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: QIMGNSRYFCYLDZ-CEVYIAARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2O)N3)ccc1F
InChIKey: PDGGJEIANSHNLJ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of full length GAK (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.48, ALogP 2.83, HBA 8, HBD 4, PSA 125.47, QED 0.44
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@@H](c3ccccc3)CC[C@H](C)[C@H]2C)c1
InChIKey: NSOOLGNLWQNCKX-FRQCXROJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.45, ALogP 3.72, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RORGVUSRKHDNMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his-tagged human BRD4 BD2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 1010 nM (pChEMBL 6)
Descriptors: MW 683.84, ALogP 5.4, HBA 10, HBD 2, PSA 140.45, QED 0.21
Compound (SMILES): CN(C)CC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: FGHQAYVZDTUTCS-KKUOWXDVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 452, ALogP 4.7, HBA 6, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: VIOLHSPFQKDMEF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.45, ALogP 6.36, HBA 4, HBD 5, PSA 110.52, QED 0.2
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)NC1CCN(C(=O)c4ccc(C(=O)NCCCCC(=O)NO)cc4)CC1)(C3)C2
InChIKey: MSCNKZISKDYXGV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 567.73, ALogP 3.74, HBA 5, HBD 5, PSA 139.87, QED 0.18
Compound (SMILES): COc1ccccc1-c1cccc(Nc2cccc(N3CCCNCC3)c2)n1
InChIKey: ODDISVVZPVDGCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.49, ALogP 4.3, HBA 5, HBD 2, PSA 49.42, QED 0.7
Compound (SMILES): COC(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: TUTGNQMQDNHSIK-RUZDIDTESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 588.71, ALogP 3.87, HBA 7, HBD 3, PSA 128.89, QED 0.29
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2OC)c1Cl
InChIKey: CMHKEUROBFRQKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.91, ALogP 3.63, HBA 7, HBD 2, PSA 102.32, QED 0.56
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CC3CCCCC3)CN2C1=O
InChIKey: RUDWSQPLBXOLBE-WEROJUEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1230.48
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCCCC1
InChIKey: REPYDZXCSLBXAK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 472.51, ALogP 5.37, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): O=c1cc(O)cc(-c2ccc(CCC3CC3)cc2)[nH]1
InChIKey: YAGUNJMFTKAFQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 255.32, ALogP 3.09, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: NMXWSSWESOMDGR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 427.44, ALogP 5.48, HBA 4, HBD 5, PSA 110.52, QED 0.26
Compound (SMILES): COc1cc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc(OC)c1OC
InChIKey: UCDVZAJSQRLZDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of as substrate by radiometric assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 345.4, ALogP 2.88, HBA 5, HBD 2, PSA 85.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(Cl)cc(=O)oc3c2)cc1
InChIKey: LKVQTROTCQCDLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 365.79, ALogP 2.67, HBA 5, HBD 1, PSA 99.6, QED 0.72
Compound (SMILES): O=C(NC1(C(=O)N2CCN(Cc3ccccc3N3CCCC3)CC2)CCCCC1)Oc1ccccc1
InChIKey: ICZWSCKUSLWRGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.65, ALogP 4.42, HBA 5, HBD 1, PSA 65.12, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ACYPVNAKQMJPHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 553.66, ALogP 3.42, HBA 6, HBD 3, PSA 146.87, QED 0.26
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(C[C@@H]1CNC[C@H]1O)CCCCCOc1ccccc1CN3
InChIKey: CSYVEHWJTGNMOY-PZJWPPBQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.6, ALogP 2.81, HBA 9, HBD 3, PSA 99.84, QED 0.54
Compound (SMILES): Cc1c(NC(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: LISIJHJQXVOPKS-VEILYXNESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 736.81, ALogP 2.83, HBA 9, HBD 4, PSA 167.26, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)cc(F)c2)n1
InChIKey: COXSWEZHBTXILY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: FPYQJYHTSZHIHG-NSOVKSMOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 510 nM (pChEMBL 6.291999816894531)
Descriptors: MW 599.75, ALogP 3.11, HBA 7, HBD 2, PSA 131.11, QED 0.36
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccccc3F)ccc(O)c2N1
InChIKey: SYBOLWAXDJGYCI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 346.36, ALogP 1.73, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CN1CCN(C(C(=O)NCc2ccccc2)c2cccnc2)CC1
InChIKey: ZRVGMJDBVDKXMX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31596
Assay: Negative allosteric modulation of EAAT2 in Sprague-Dawley rat microglial cells assessed as decrease in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by microplate scintillation counter analysis
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.43, ALogP 1.69, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: HLBYAFQGUJGKGX-ZIYVTSTCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 3517.9
Compound (SMILES): CCN(CC)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: LOPXXAZRNQYWGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.5, ALogP 2.86, HBA 6, HBD 1, PSA 102.84, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](O)C1
InChIKey: OHAHFTBKJCHAQQ-FIBWVYCGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 643.79, ALogP 3.29, HBA 7, HBD 4, PSA 143.13, QED 0.25
Compound (SMILES): C[C@H]1CN(C2CCN(c3cncnc3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MWUSAFUBXYYBBI-JXFKEZNVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.93, ALogP 3.43, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-OIBREABGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-GGXMVOPNSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](CC(=O)O)NC1=O
InChIKey: KRAXFUYOYJUYHW-KPNXAKPJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 570.73, ALogP 3.16, HBA 5, HBD 5, PSA 153.7, QED 0.2
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(C)cccc1Cl
InChIKey: SFRIOWVLYQYXOJ-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.93, ALogP 3.74, HBA 6, HBD 3, PSA 113.48, QED 0.38
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)n1
InChIKey: VTCUGFUAVVCXGB-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.34, ALogP 3.57, HBA 4, HBD 2, PSA 74.15, QED 0.65
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: SUZVEIRRWBZVHW-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 586.83, ALogP 5.82, HBA 8, HBD 2, PSA 65.13, QED 0.24
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIKey: IJTJZAWRGQSCSI-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 26.86 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.09, ALogP 6.76, HBA 5, HBD 2, PSA 66.49, QED 0.3
Compound (SMILES): CN(c1cc(Cl)cc(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: REAMAAFHCOWUAI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(Cl)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: DQMZBEHEUJDCNM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 597.05, ALogP 7.62, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): O=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: XUITYKYHMPZXTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.8, ALogP 2.31, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Cl)c1
InChIKey: RHNIXLVLFLGTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.72
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3cc(Cl)ccc32)n1
InChIKey: NCQCKCOGMKOHQU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.22, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)NC(=O)CC[C@@H]12
InChIKey: PRBWKAHBBPZNNA-MZZNYACFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C1NCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Nc2ccccc21
InChIKey: UNJCZSCIWNQLFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.39, ALogP 5.27, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccccc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: BHJRIXWSZVPDAK-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.37
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2n1C1CCCC1
InChIKey: QSFLJKWUAIYKRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.52, ALogP 2.64, HBA 7, HBD 2, PSA 123.21, QED 0.64
Compound (SMILES): CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)C3CCCCC3)cc21
InChIKey: SNJAMUZCVAFWKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 414.53, ALogP 3.91, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(C)(C)Cc1ccc(Cl)cc1
InChIKey: KKVGBNFJDCGUKO-WFASDCNBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 308.85, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCOc2ccccc2CN3)CCNCC1
InChIKey: GWRVGNYOXQHPMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 372.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.66, ALogP 4.98, HBA 8, HBD 3, PSA 88.4, QED 0.46
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-n3cccn3)c2)c1
InChIKey: NIEKUZAHPSOMLB-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.59, ALogP 5.46, HBA 5, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cncn2C)c1
InChIKey: MCAUNDPNFBCFPY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.82, HBA 5, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): Cc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: GBUUUIJASGVPFC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.42, ALogP 5.19, HBA 3, HBD 1, PSA 48.14, QED 0.66
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: REAFITKIRZLJDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 524.66, ALogP 4.04, HBA 5, HBD 5, PSA 136.63, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: UOAJBSPQDBHHRC-SONWIMMPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 620.74, ALogP 4.11, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: VRKMWQIDOAKMDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.57, ALogP 6.19, HBA 6, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4CCCNC4)cc3c2)cs1
InChIKey: DCLGZQBRJREYGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.45, ALogP 4.05, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): Nc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S(N)(=O)=O
InChIKey: ZKVJGNWKPGDONB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.43, ALogP 2.59, HBA 6, HBD 2, PSA 124.85, QED 0.57
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CN)cc2)NC1=O
InChIKey: PGRATUXAJDROPA-NPEUYAIASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 631.86, ALogP 4.38, HBA 5, HBD 5, PSA 142.42, QED 0.17
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@@H]1CN
InChIKey: FJIUMDPDBIDHCQ-QCENPCRXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: MLQCCTAVKREBAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 415.47, ALogP 1.43, HBA 7, HBD 2, PSA 114.87, QED 0.61
Compound (SMILES): CCOc1cc(CN2CCC(O)(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IZLMCFBRUCRRGR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 536.6, ALogP 4.95, HBA 6, HBD 3, PSA 108.33, QED 0.34
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: BDCBAWVFGNPIMF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full-length recombinant human HDAC6 expressed in baculovirus infected Sf9 cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 232.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 390.4, ALogP 2.75, HBA 8, HBD 3, PSA 114.19, QED 0.34
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: QPAJCWKXQKBAGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 569.11, ALogP 5.89, HBA 8, HBD 3, PSA 118.95, QED 0.17
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: CFSVOXAPXLGZJI-IBGZPJMESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 23.22 nM (pChEMBL 7.630000114440918)
Descriptors: MW 446.6, ALogP 5.33, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c(F)c2)C1)NO
InChIKey: SGYSSGHAZBAHCX-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 591.54, ALogP 2.78, HBA 7, HBD 5, PSA 166.17, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KOFYJSNVWOPKLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 572.58, ALogP 3.25, HBA 6, HBD 2, PSA 144.07, QED 0.36